Oxide related research has increased as standard oxides reach their operational limits and new classes of devices are imagined that can only be realized through the use of man-made compounds. Many of these devices require high quality films in order to reach their highest potential. Molecular beam epitaxy (MBE) is poised to become a key producer of high quality oxides. One of the most promising oxides is lithium niobate, LiNbO3, which can potentially deliver novel electronic, optic, and hybrid devices not currently possible. Growing lithium niobate using MBE is difficult. Several concepts are presented that will make this task easier. First, high temperature refractory metals can be delivered to the substrate through a novel use of low temperature chloride compounds such as niobium (V) chloride. This chloride chemistry allows low temperature sources to deliver high temperature materials to the substrate. Second, a precision, vapor-phase source and control system is prototyped for these chloride compounds achieving improved flux accuracy and expanding the capability of standard MBEs to support many sources. Chloride sources have high vapor pressures and are sensitive to temperature changes causing flux drift. The vapor-phase source removes the temperature sensitivity and eliminates thermal drifts. Third, a novel method of measuring flux with spontaneous ionzation current has been developed. This design utilizes a low noise design to measure femtoamp currents generated as an evaporant spontaneously ionizes. The measured current with additional predicted data has the potential for directly counting the atoms evaporated and controlling evaporation from a source. The design is sensitive enough to detect outgassing of the cell and cell "spitting" or other non-idealities. Monitoring these non-idealities can help improve other processes by ensuring the cell is fully outgassed and stable. Finally, a miniaturized RF induction cell prototype is shown that can eliminate the need for incandescent filaments in an oxide based MBE. The RF cell has the potential to increase reliability of MBEs for oxide work and achieve higher operating temperatures without the need for densely wound incandescent filaments or electron beam sources.

This thesis involves the development of digital algorithms for the microstructural analysis of metallic deposits produced through the use of Scanning Laser Epitaxy (SLE). SLE is a new direct digital manufacturing (DDM) technique which allows for the creation of three dimensional nickel-based superalloy components using an incremental layering system. Using a bed of powder placed on an underlying substrate and a laser propagating a melt-pool across the sample, a layer of material can be added and through the careful control of SLE settings various microstructures can be created or extended from the substrate. To create parts that are within specified microstructure tolerances the ideal SLE settings must be located through experimental runs, with each material needing different operating parameters. This thesis focuses on improving the microstructural analysis by use of a program that tracks various features found in samples produced through the SLE technique and a data analysis program that provides greater insights into how the SLE settings influence the microstructure. Using this program the isolation of optimal SLE settings is faster while also providing greater insights into the process than is currently possible. The microstructure recognition program features three key aspects. The first evaluates major characteristics that typically arise during the SLE process; such as sample deformation, the aspects of a single crystal deposit, and the total deposit height. The second saves the data and all relevant test settings in a format that will allow for future analysis and comparison to other samples. Finally, it features a robust yet rapid execution so it may be used for entire runs of SLE samples, which can number up to 25, within a week. The program is designed for the types of microstructure found in CMSX-4 and Rene-80, specifically single crystal and equiaxed regions. The data fitting program uses optimally piecewise-fitted equations to find relationships between the SLE settings and the microstructure traits. The data is optimally piecewise fitted as the SLE process is a two-stage procedure, establishing then propagating the melt-pool across a sample, which creates distinct microstructure transitions. Using the information gathered, graphs provide a visual aid to better allow the experimenter to understand the process and a DOE is performed using sequential analysis; allowing the previously run samples to influence the future trials, reducing the amount of materials used while still providing great insight into the parameter field. Having access to the microstructure data across the entire sample and an advanced data fitting program that can accurately relate them to the SLE settings allows the program to track and optimize features that were never before possible.

The memristor is a two-terminal semiconductor device that is able to mimic the conductance response of synapses and can be utilized in next-generation computing platforms that will compute similarly to the mammalian brain. The initial memristor implementation is operated by the digital formation and dissolution of a highly conductive filament. However, an analog memristor is necessary to mimic analog synapses in the mammalian brain. To understand the mechanisms of operation and impact of different device designs, analog memristors were fabricated, modeled, and characterized. To realize analog memristors, lithiated transition metal oxides were grown by molecular beam epitaxy, RF sputtering, and liquid phase electro-epitaxy. Analog memristors were modeled using a finite element model simulation and characterized with X-ray absorption spectroscopy, impedance spectroscopy, and other electrical methods. It was shown that lithium movement facilitates analog memristance and nanoscopic ionic-electronic memristors with ion-soluble electrodes can be key enabling devices for brain-inspired computing.

The objective of the proposed research is to establish the technology for material growth by molecular beam epitaxy (MBE) and fabrication of indium gallium nitride/gallium nitride (InxGa1-xN/GaN) heterojunction solar cells. InxGa1-xN solar cell have the potential to span 90% of the solar spectrum, however there has been no success with high indium (In) incorporation and only limited success with low In incorporation InxGa1-xN. Therefore, this present work focuses on 15 - 30% In incorporation leading to a bandgap value of 2.3 - 2.8 eV. This work will exploit the revision of the indium nitride (InN) bandgap value of 0.68 eV, which expands the range of the optical emission of nitride-based devices from ultraviolet to near infrared regions, by developing transparent InxGa1-xN solar cells outside the visible spectrum. Photovoltaic devices with a bandgap greater than 2.0 eV are attractive because over half the available power in the solar spectrum is above the photon energy of 2.0 eV. The ability of InxGa1-xN materials to optimally span the solar spectrum offers a tantalizing solution for high-efficiency photovoltaics. Using the metal modulated epitaxy (MME) technique in a new, ultra-clean refurbished MBE system, an innovative growth regime is established where In and Ga phase separation is diminished by increasing the growth rate for InxGa1-xN. The MME technique modulates the metal shutters with a fixed duty cycle while maintaining a constant nitrogen flux and proves effective for improving crystal quality and p-type doping. We demonstrate the ability to repeatedly grow high hole concentration Mg-doped GaN films using the MME technique. The highest hole concentration obtained is equal to 4.26 e19 cm-3, resistivity of 0.5 Ω-cm, and mobility of 0.28 cm2/V-s. We have achieved hole concentrations significantly higher than recorded in the literature, proving that our growth parameters and the MME technique is feasible, repeatable, and beneficial. The high hole concentration p-GaN is used as the emitter in our InxGa1-xN solar cell devices.

Submitted by Ziani DE SOUZA SCHIABER (zianisouza@yahoo.com.br) on 2016-05-02T20:43:07Z No. of bitstreams: 1 Tese_Final_Ziani_Schiaber.pdf: 4224142 bytes, checksum: 63114f480403729da0d811c82872c3cc (MD5) / Approved for entry into archive by Felipe Augusto Arakaki (arakaki@reitoria.unesp.br) on 2016-05-04T19:24:06Z (GMT) No. of bitstreams: 1 schiaber_zs_dr_bauru.pdf: 4224142 bytes, checksum: 63114f480403729da0d811c82872c3cc (MD5) / Made available in DSpace on 2016-05-04T19:24:06Z (GMT). No. of bitstreams: 1 schiaber_zs_dr_bauru.pdf: 4224142 bytes, checksum: 63114f480403729da0d811c82872c3cc (MD5) Previous issue date: 2016-04-19 / Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) / Nanosestruturas de GaN destacam-se devido à baixa densidade de defeitos e consequentemente alta qualidade estrutural e óptica quando comparadas ao material em forma de filme. O entendimento dos mecanismos de formação de nanofios e nanocolunas de GaN por diferentes técnicas é fundamental do ponto de vista da ciência básica e também para o aprimoramento da fabricação de dispositivos eletrônicos e optoeletrônicos baseados nesse material. Neste trabalho discorre-se sobre a preparação e caracterização de nanofios e nanoestruturas de GaN pelas técnicas de epitaxia por magnetron sputtering e epitaxia por feixe molecular em diferentes tipos de substratos. Pela técnica de epitaxia por magnetron sputtering foram obtidos nanocristais e nanocolunas de GaN, além de uma região com camada compacta. Visando criar uma atmosfera propícia para o crescimento de nanoestruturas de GaN não coalescida, atmosfera de N2 puro e um anteparo, situado entre o alvo e o porta-substratos, foram utilizados. O anteparo causou diferença no fluxo incidente de gálio no substrato, ocasionando a formação de diferentes tipos de estruturas. A caracterização das amostras se deu principalmente através de medidas de microscopia eletrônica de varredura, difração de raios X e espectroscopia de fotoluminescência. As nanocolunas, de 220 nm de altura, foram formadas na região distante 2 mm do centro da sombra geométrica do orifício do anteparo e apresentaram orientação [001] perpendicular ao substrato, comumente encontrada em nanofios de GaN depositados por MBE. Em relação aos nanofios obtidos pela técnica de MBE, investigou-se a possibilidade de controlar a densidade de nanofios através de uma camada de Si sobre o GaN–Ga polar visando inibir a coalescência. Diferentes quantidades de Si foram depositadas e a densidade dos nanofios foi diferenciada significativamente. Os nanofios apresentaram densidade média de 108 nanofios/cm2 com 0,60 nm de espessura da camada de Si. Espessuras menores não resultaram no crescimento de nanofios, porém espessuras superiores causaram uma alta densidade de nanofios de 1010 nanofios/cm2 que permaneceu constante, independentemente do tempo de deposição. Medidas de polo por difração de raios X evidenciaram que os nanofios nuclearam-se orientados e em uma camada cristalina de Si ou SixNy. Experimentos de ataque químico com KOH indicaram a polaridade N para o nanofio e as medidas de difração por feixe convergente confirmaram a polaridade de N para o nanofio e Ga para a buffer layer. Os resultados obtidos neste trabalho permitiram um melhor entendimento da nucleação e dos mecanismos de formação de nanoestruturas de GaN, viabilizando maior controle das características dessas nanoestruturas produzidas. / GaN nanowires and nanocolumns stand out due to the low defect density and high structural and optical quality compared to the corresponding thin films. The understanding of the formation mechanism of the different GaN structures using different techniques is critical to improving the manufacture of the electronic and optoelectronic devices based on this material. This thesis focuses on the preparation and characterization of GaN nanowires and nanostructures. The molecular bem epitaxy (MBE) and magnetron sputtering epitaxy (MSE) were used and different substrates were tested. Concerning GaN nanocrystals and nanocolumns obtained by MSE, optimization of the deposition conditions was necessary in order to produce non-coalesced GaN nanostructures. The best conditions were: pure N2 atmosphere, silicon substrate, and a perforated screen placed between the target and the substrate holder. The later produced differences on the Ga flow to the substrate, inducing the formation of different structures, depending on the position of growth spot. Samples were characterized using scanning electron microscopy, X-ray diffraction and photoluminescence spectroscopy. Nanocolumns were observed, mainly in sites corresponding to a disc of radius 2 mm from the geometric centre of the hole. The columns were oriented with the GaN [001] axis perpendicular to the Si (111) substrate surface, situation which is commonly found in GaN nanowires deposited by MBE. Regarding the nanowires prepared by MBE technique, in order to inhibit coalescence and to investigate the possibility of controlling the numerical density of nanowires, we have used Si cap layers on top of the Ga-polar GaN buffer layer. Different amounts of Si have been deposited, and the density of the nanowires was significantly modified. With Si layer thickness of 0.60 nm, the nanowires had an average density of 108 nanowires/cm2 . Lower thickness did not result in the growth of nanowires, but higher thickness caused a high density of nanowires of 1010 nanowires/cm2 which remained constant regardless of the deposition time. X-ray diffraction pole figures showed that the different nanowires grown up in oriented fashion in a crystalline layer of Si or SixNy. Etching with KOH indicated N polarity for the grown nanowires, in spite of the fact that they were grown using Ga polar GaN buffer layers. Measurements by convergent beam electron diffraction confirmed the N polarity to the nanowire and Ga polarity for the buffer layer. Aspects obtained in this study allowed a better understanding of nucleation and nanostructures formation mechanisms of GaN, enabling greater control of the characteristics of these nanostructures produced. / FAPESP: 2011/22664-2 / FAPESP: 2013/25625-3

No description available.

Achieving high efficiency solar cells and concurrently driving down the cell cost has been among the key objectives for photovoltaic researchers to attain a lower levelized cost of energy (LCOE). While the performance of silicon (Si) based solar cells have almost saturated at an efficiency of ~25%, III-V compound semiconductor based solar cells have steadily shown performance improvement at approximately 1% (absolute) increase per year, with a recent record efficiency of 46%. However, the expensive cost has made it challenging for the high efficiency III-V solar cells to compete with the mainstream Si technology. Novel approaches to lower down the cost per watt for III-V solar cells will position them to be among the key contenders in the renewable energy sector. Integration of such high-efficiency III-V multijunction solar cells on significantly cheaper and large area Si substrate has the potential to address the future LCOE roadmaps by unifying the high-efficiency merits of III-V materials with low-cost and abundance of Si. However, the 4% lattice mismatch, thermal mismatch polar-on-nonpolar epitaxy makes the direct growth of GaAs on Si challenging, rendering the metamorphic cell sensitive to dislocations. The focus of this dissertation is to systematically investigate heterogeneously integrated III-V multijunction solar cells on Si substrate. Utilizing a combination of comprehensive solar cell modeling and experimental techniques, we seek to better understand the material properties and correlate them to improve the device performance, with simulation providing a very valuable feedback loop. Key technical design considerations and optimal performance projections are discussed for integrating metamorphic III-V multijunction solar cells on Si substrates for 1-sun and concentrated photovoltaics. Key factors limiting the “GaAs-on-Si” cell performance are identified, and novel approaches focused on minimizing threading dislocation density are discussed. Finally, we discuss a novel epitaxial growth path utilizing high-quality and thin epitaxial Ge layers directly grown on Si substrate to create virtual “Ge-on-Si” substrate for III-V-on-Si multijunction photovoltaics. With the plummeting price of Si solar cells accompanied with the tremendous headroom available for improving the III-V solar cell efficiencies, the future prospects for successful integration of III-V solar cell technology with Si substrate looks very promising to unlock an era of next generation of high-efficiency and low-cost photovoltaics. / Ph. D.

Epitaxial growth is an important technique for the fabrication of film structures with good crystalline quality, e.g., monoatomic overlayers, multilayers, compound materials, and ordered alloys. Such epitaxially grown films are technologically important materials with, e.g., adjustable electronic, magnetic, and optical properties. In case of coherent or pseudomorphic epitaxy, the overlayer adapts the in-plane lattice parameters of the substrate, i.e., the overlayer is strained to match the lattice parameters parallel to the substrate surface (in-plane directions). Simultaneously, a relaxation of the film dimension perpendicular to the substrate-film interface occurs (out-of-plane direction). Thus, coherent epitaxy provides a method to put phases under strain, and it can stabilise a metastable state of the film material, if the substrate lattice matches this metastable structure. Bulk-like properties in thick overlayers, which adopt the body-centred tetragonal (BCT) crystal structure and which grow coherently on a suitable substrate with quadratic surface symmetry, are modelled by the epitaxial Bain path (EBP) in this thesis. The knowledge of the EBP allows to study properties of the overlayer as function of the substrate lattice parameter. In particular, strain effects on the film material, magnetic order in the overlayer, and the existence of possible metastable states are investigated by means of density functional theory (DFT) in the local spin density approximation (LSDA), and in the singular case of uranium, employing the generalised gradient approximation (GGA). Note that a symmetry property of the BCT structure states, that it is identical to the body-centred cubic (BCC) structure or the face-centred cubic (FCC) structure for definite ratios of the tetragonal lattice parameters. Our definition of the EBP has two, previously not considered consequences for EBPs in general: an EBP can be discontinuous, and the high symmetry cubic structures (FCC and BCC) need not be points on the EBP. Both cases occurred for several elements considered in this thesis. If, however, a cubic structure is a point on the EBP, then a symmetry property guarantees that the total energy along the EBP, E(a), is stationary at this cubic structure. We computed the EBPs of all transition metals (TMs), the post TMs Zn, Cd, and Hg, the alkaline earth metals Ca, Sr, and Ba, the lanthanides La and Lu, and the actinide U (35 elements were treated in total). For each element but Zr, Hg, and U, there are exactly two structures whose energies are minima on the EBP, and which exhibit neither in-plane nor out-of-plane stresses; for Zr, Hg, and U there are three minima each. All other states on the EBP exhibit in-plane stresses because they are a strained form of the stress-free structures. The possibility of metastability of these particular, stress-free structures, i.e., stabilisation of these structures without bonding to the substrate, was investigated by stability conditions based on linear elasticity theory (except for U). We predict that ten FCC structures and three BCT structures not known from the respective phase diagrams may be metastable. We studied the properties of ferromagnetic (FM) states on the EBP for the elements Fe, Co, and Ni, and moreover predict, that Mn, Ru, Os, and U order ferromagnetically for certain states of the EBP. The latter three elements are paramagnetic in their ground states. The onset of ferromagnetism in Os and U is not accompanied by a simultaneously fulfilled Stoner criterion. According to our results, antiferromagnetic order (with moment sequences up-down or up-up-down-down on successive (001) planes) is never more stable than FM order on any EBP for any element investigated. On the basis of our comprehensive results for all TMs, we analysed trends across each of the three TM series and similarities among the three series. We demonstrate, that the type of the EBP (a classification of extrema of E(a) by symmetry into types) follows a characteristic trend across each of the three TM series. We discuss exceptions (Mn, Fe, and Zr) to this trend. Another trend, identical for the three series, is found for the BCT­-FCC structural energy difference as function of the d-band filling (evaluated for BCT structures that define extrema of E(a)), which follows a similar trend as the well studied BCC­-FCC structural energy difference. Clear similarities among the three periods of elements are also reflected in the bulk moduli and in the elastic constants of the cubic or tetragonal structures, that define the global and local minima of E(a). The mentioned similarities suggest, that many properties which are associated with the EBPs of TMs, can be attributed to the occupation of the d-band, which is the most dominant feature of the electronic structure of TMs.

The popularity of III-nitride materials has taken up the semiconductor industry to newer applications because of their remarkable properties. In addition to having a direct and wide band gap of 3.4 eV, a very fascinating property of GaN is the band gap tuning from 0.7 to 6.2 eV by alloying with Al or In. The most common orientation to grow optoelectronic devices out of these materials are the polar c-plane which are strongly affected by the intrinsic spontaneous and piezoelectric polarization fields. Devices grown in no polar orientation such as (1 0 –1 0) m-plane or (1 1 –2 0) a-plane have no polarization in the growth direction and are receiving a lot of focus due to enhanced behaviour. The first part of this thesis deals with the development of non-polar epimGaN films of usable quality, on an m-plane sapphire by plasma assisted molecular beam epitaxy. Growth conditions such as growth temperature and Ga/N flux ratio were tuned to obtain a reasonably good crystalline quality film. MSM photodetectors were fabricated from (1 0 -1 0) m-GaN, (1 1 -2 0) a-GaN and semipolar (1 1 -2 2) GaN films and were compared with the polar (0 0 0 2) c-GaN epilayer. Later part of the thesis investigated (1 0 -1 0) InN/ (1 0 -1 0) GaN heterostructures. Further, we could successfully grow single composition nonpolar a-plane InxGa1-xN epilayers on (1 1 -2 0) GaN / (1 -1 0 2) sapphire substrate. This thesis focuses on the growth and characterisation of nonpolar GaN, InxGa1-xN and InN by plasma assisted molecular beam epitaxy and on their photodetection potential. Chapter 1 explains the motivation of this thesis work with an introduction to the III-nitride material and the choice of the substrate made. Polarization effect in the polar, nonpolar and semipolar oriented growth is discussed. Fabrication of semiconductor photodetectors and its principle is explained in details. Chapter 2 discusses the various experimental tools used for the growth and characterisation of the film. Molecular beam epitaxy technique is elaborately explained along with details of the calibration for the BEP of various effusion cells along with growth temperature at the substrate. Chapter 3 discusses the consequence of nitridation on bare m-sapphire substrate. Impact of nitridation step prior to the growth of GaN film over (1 0 -1 0) m-sapphire substrate was also studied. The films grown on the nitridated surface resulted in a nonpolar (1 0 -1 0) orientation while without nitridation caused a semipolar (1 1 -2 2) orientation. Room temperature photoluminescence study showed that nonpolar GaN films have higher value of compressive strain as compared to semipolar GaN films, which was further confirmed by room temperature Raman spectroscopy. The room temperature UV photodetection of both films was investigated by measuring the I-V characteristics under UV light illumination. UV photodetectors fabricated on nonpolar GaN showed better characteristics, including higher external quantum efficiency, compared to photodetectors fabricated on semipolar GaN. Chapter 4 focuses on the optimization and characterisation of nonpolar (1 0 -1 0) m-GaN on m-sapphire by molecular beam epitaxy. A brief introduction to the challenges in growing a pure single phase nonpolar (1 0 -1 0) GaN on (1 0 -1 0) sapphire without any other semipolar GaN growth is followed by our results achieving the same. Effect of the growth temperature and Ga/N ratio on the structural and optical properties of m-GaN epilayers was studied and the best condition was obtained for the growth temperature of 7600C and nitrogen flow of 1 sccm. Strain in the film was quantitatively measured using Raman spectroscopy and qualitatively analyzed by RSM. Au/ nonpolar GaN schottky diode was fabricated and temperature dependent I-V characteristics showed rectifying nature. Chapter 5 demonstrates the growth of (1 0 -1 0) m-InN / (1 0 -1 0) m-GaN / (1 0 -1 0) m-sapphire substrate. Nonpolar InN layer was grown at growth temperature ranging from 3900C to 440C to obtain a good quality film at 4000C. An in-plane relationship was established for the hetrostructures using phi-scan and a perfect alignment was found for the epilayers. RSM images on the asymmetric plane revealed highly strained layers. InN band gap was found to be around 0.8 eV from absorption spectra. The valance band offset value is calculated to be 0.93 eV for nonpolar m-plane InN/GaN heterojunctions. The heterojunctions form in the type-I straddling configuration with a conduction band offsets of 1.82 eV. Chapter 6 focuses on the optimization of nonpolar (1 1 -2 0) a-GaN on (1 -1 0 2) r-sapphire by molecular beam epitaxy. Effect of the growth temperature and Ga/N ratio on the structural and optical properties of a-GaN epilayers was studied and the best condition was obtained for the growth temperature of 7600C and nitrogen flow of 1 sccm. An in-plane orientation relationship is found to be [0 0 0 1] GaN || [-1 1 0 1] sapphire and [-1 1 0 0] GaN || [1 1 -2 0] sapphire for nonpolar GaN on r-sapphire substrate. Strain in the film was quantitatively measured using Raman spectroscopy and qualitatively analyzed by RSM. UV photo response of a-GaN film was measured after fabricating an MSM structure over the film with Au. EQE of the photodetectors fabricated in the (0 0 0 2) polar and (1 1 -2 0) nonpolar growth directions were compared in terms of responsively, nonpolar a-GaN showed the best sensitivity at the cost of comparatively slow response time. Chapter 7 demonstrates the growth of non-polar (1 1 -2 0) a-plane InGaN epilayers on a-plane (1 1 -2 0) GaN/ (1 -1 0 2) r-plane sapphire substrate using PAMBE. The high resolution X-ray diffraction (HRXRD) studies confirmed the orientation of the films and the compositions to be In0.19Ga0.81N, In0.21Ga0.79N and In0.23Ga0.77N. The compositions of the films were controlled by the growth parameters such as growth temperature and indium flux. Effect of variation of Indium composition on the strain of the epilayers was analyzed from the asymmetric RSM images. Further, we report the growth of self-assembled non-polar high indium clusters of In0.55Ga0.45N over non-polar (1 1 -2 0) a-plane In0.17Ga0.83N epilayer grown on a-plane (1 1 -2 0) GaN / (1 -1 0 2) r-plane sapphire substrate. The structure hence grown when investigated for photo-detecting properties, showed sensitivity to both infrared and ultraviolet radiations due to the different composition of InGaN region. Chapter 8 concludes with the summary of present investigations and the scope for future work.

Epitaxial growth is an important technique for the fabrication of film structures with good crystalline quality, e.g., monoatomic overlayers, multilayers, compound materials, and ordered alloys. Such epitaxially grown films are technologically important materials with, e.g., adjustable electronic, magnetic, and optical properties. In case of coherent or pseudomorphic epitaxy, the overlayer adapts the in-plane lattice parameters of the substrate, i.e., the overlayer is strained to match the lattice parameters parallel to the substrate surface (in-plane directions). Simultaneously, a relaxation of the film dimension perpendicular to the substrate-film interface occurs (out-of-plane direction). Thus, coherent epitaxy provides a method to put phases under strain, and it can stabilise a metastable state of the film material, if the substrate lattice matches this metastable structure. Bulk-like properties in thick overlayers, which adopt the body-centred tetragonal (BCT) crystal structure and which grow coherently on a suitable substrate with quadratic surface symmetry, are modelled by the epitaxial Bain path (EBP) in this thesis. The knowledge of the EBP allows to study properties of the overlayer as function of the substrate lattice parameter. In particular, strain effects on the film material, magnetic order in the overlayer, and the existence of possible metastable states are investigated by means of density functional theory (DFT) in the local spin density approximation (LSDA), and in the singular case of uranium, employing the generalised gradient approximation (GGA). Note that a symmetry property of the BCT structure states, that it is identical to the body-centred cubic (BCC) structure or the face-centred cubic (FCC) structure for definite ratios of the tetragonal lattice parameters. Our definition of the EBP has two, previously not considered consequences for EBPs in general: an EBP can be discontinuous, and the high symmetry cubic structures (FCC and BCC) need not be points on the EBP. Both cases occurred for several elements considered in this thesis. If, however, a cubic structure is a point on the EBP, then a symmetry property guarantees that the total energy along the EBP, E(a), is stationary at this cubic structure. We computed the EBPs of all transition metals (TMs), the post TMs Zn, Cd, and Hg, the alkaline earth metals Ca, Sr, and Ba, the lanthanides La and Lu, and the actinide U (35 elements were treated in total). For each element but Zr, Hg, and U, there are exactly two structures whose energies are minima on the EBP, and which exhibit neither in-plane nor out-of-plane stresses; for Zr, Hg, and U there are three minima each. All other states on the EBP exhibit in-plane stresses because they are a strained form of the stress-free structures. The possibility of metastability of these particular, stress-free structures, i.e., stabilisation of these structures without bonding to the substrate, was investigated by stability conditions based on linear elasticity theory (except for U). We predict that ten FCC structures and three BCT structures not known from the respective phase diagrams may be metastable. We studied the properties of ferromagnetic (FM) states on the EBP for the elements Fe, Co, and Ni, and moreover predict, that Mn, Ru, Os, and U order ferromagnetically for certain states of the EBP. The latter three elements are paramagnetic in their ground states. The onset of ferromagnetism in Os and U is not accompanied by a simultaneously fulfilled Stoner criterion. According to our results, antiferromagnetic order (with moment sequences up-down or up-up-down-down on successive (001) planes) is never more stable than FM order on any EBP for any element investigated. On the basis of our comprehensive results for all TMs, we analysed trends across each of the three TM series and similarities among the three series. We demonstrate, that the type of the EBP (a classification of extrema of E(a) by symmetry into types) follows a characteristic trend across each of the three TM series. We discuss exceptions (Mn, Fe, and Zr) to this trend. Another trend, identical for the three series, is found for the BCT­-FCC structural energy difference as function of the d-band filling (evaluated for BCT structures that define extrema of E(a)), which follows a similar trend as the well studied BCC­-FCC structural energy difference. Clear similarities among the three periods of elements are also reflected in the bulk moduli and in the elastic constants of the cubic or tetragonal structures, that define the global and local minima of E(a). The mentioned similarities suggest, that many properties which are associated with the EBPs of TMs, can be attributed to the occupation of the d-band, which is the most dominant feature of the electronic structure of TMs.