This dissertation includes work done on graphene and related materials, examining their electronic and topological properties using first-principles methods. Ab-initio computational methods, like density functional theory (DFT), have become increasingly popular in condensed matter and material science. Motivated by the search for novel materials that would help us devise fast, low-power, post-CMOS transistors, we explore the properties of some of these promising materials. We begin by studying graphene and its interaction with dielectric oxides. Graphene has recently inspired a flurry of research activity due to its interesting electronic and mechanical properties. For the device community, graphene's high charge carrier mobility and continuous gap tunability can have immense use in novel transistors. In Chapter 3 we examine the properties of graphene placed on two oxides, namely quartz and alumina. We find that oxygen-terminated quartz is a useful oxide for the purpose of graphene based FETs. Inspired by a recent surge of interest in topological insulators, we then explore the topological properties of two-dimensional materials. We conduct a theoretical study to examine the relationship between crystal space group symmetry and the electric polarization of a two-dimensional crystal. We show that the presence of symmetry restricts the polarization values to a small number of distinct groups. There groups in turn are topologically inequivalent, making polarization a topological index. We also conduct density functional theory calculations to obtain actual polarization values of materials belonging to C3 symmetry and show that our results are consistent with our theoretical analysis. Finally we prove that any transformation from one class of polarization to another is a topological phase transition. In Chapter 5 we use density functional theory to examine the electronic properties of graphene intercalation compounds. Bilayer pseudospin field effect transistor (BiSFET) has been proposed as an interesting low-power, efficient post-CMOS switch. In order to implement this device we need bilayer graphene with reduced interlayer interaction. One way of achieving that is by inserting foreign molecules between the layers, a process which is called intercalation. In this chapter we examine the electronic properties of bilayer graphene intercalated with iodine monochloride and iodine monobromide molecules. We find that intercalation of graphene indeed makes it promising for the implementation of BiSFET, by reducing interlayer interaction. As an interesting side problem, we also use hybrid, more extensive approaches in DFT, to examine the electronic and optical properties of dilute nitrides. Dilute nitrides are highly promising and interesting materials for the purposes of optoelectronic applications. Together, we hope this work helps in elucidating the electronic properties of promising material systems as well as act as a guide for experimentalists. / text

Η τοπολογική ταξινόμηση και μελέτη διανυσματικών πεδίων αποτελεί το κύριο θέμα αυτής της διατριβής. Στο Κεφάλαιο 1 δίνονται οι απαραίτητοι ορισμοί, καθώς και τα αποτελέσματα επί της ταξινόμησης διανυσματικών πεδίων σε μονοδιάστατες και δισδιάτατες πολλαπλότητες. Στο Κεφάλαιο 2 τεχνικές της Θεωρίας Κόμβων χρησιμοποιούνται προκειμένου να μελετηθεί η τοπολογική δομή ορισμένων παράξενων ελκυστών που εμφανίζονται στη διεθνή βιβλιογραφία. Στο Κεφάλαιο 3 αναπτύσσεται μία μέθοδος η οποία επιτρέπει την ολική τοπολογική ταξινόμηση διανυσματικών πεδίων σε ευκλείδειους χώρους οποιασδήποτε διάστασης. Η μέθοδος αυτή έπειτα εφαρμόζεται στην ταξινόμηση διανυσματικών πεδίων του R^2 και του R^3. Στο Κεφάλαιο 4 μελετάται ένα διανυσματικό πεδίο του R^3 αμετάβλητο από την D_2 ομάδα. Δίνεται η ολική του μελέτη, για διάφορες τιμές των παραμέτρων, και το μερικό του διάγραμμα διακλάδωσης. Αποδεικνύεται η ύπαρξη χάους και συνδέεται με τις συμμετρικές ιδιότητες του συστήματος, ενώ η μελέτη ολοκληρώνεται με τη συμπεριφορά του συστήματος στο άπειρο. / The topological classification and study of vector fields is the subject of this thesis. In Chapter 1 the necessary definitions are given, along with the known results on the classification of vector fields on 1-dimensional and 2-dimensional manifolds. In Chapter 2 methods of Knot Theory are used for the clarification of the topological study of some strange attractors found in the bibliography. In Chapter 3 a technique is developed, which can be used to classify globally vector fields defined on Euclidean spaces of any dimension. This technique is then used to classify some vector fields of R^2 and R^3. In the final Chapter 4 a vector field of R^3 is studied which is invariant under the D_2 symmetry group. We present its global phase portrait, for various parameter values, and its partial bifurcation diagram. The existence of chaos is proven and its connection to the symmetry properties of the attractor is discussed. We end its study presenting its behavior at infinity.

Sistemas diferenciais quadráticos planares estão presentes em muitas áreas da matemática aplicada. Embora mais de mil artigos tenham sido publicados sobre os sistemas quadráticos ainda resta muito a se conhecer sobre esses sistemas. Problemas clássicos, e em particular o XVI problema de Hilbert, estão ainda em aberto para essa família. Um dos objetivos dos pesquisadores contemporâneos é obter a classificação topológica completa dos sistemas quadráticos. Devido ao grande número de parâmetros (essa família possui doze parâmetros e, aplicando transformações afins e reescala do tempo, reduzimos esse número a cinco, sendo ainda um número grande para se trabalhar) usualmente subclasses são consideradas nas investigações realizadas. Quando características específicas são levadas em consideração, o número de parâmetros é reduzido e o estudo se torna possível. Nesta tese estudamos principalmente duas subfamílias de sistemas quadráticos: a primeira possuindo um nó triplo semielemental e a segunda possuindo uma selanó semi elemental finita e uma selanó semielemental infinita formada pela colisão de uma sela infinita com um nó infinito. Os diagramas de bifurcação para ambas as famílias são tridimensionais. A família tendo um nó triplo gera 28 retratos de fase topologicamente distintos, enquanto o fecho da família tendo as selasnós dentro do espaço de bifurcação de sua forma normal gera 417. Polinômios invariantes são usados para construir os conjuntos de bifurcação e os retratos de fase topologicamente distintos são representados no disco de Poincaré. Os conjuntos de bifurcação são a união de superfícies algébricas e superfícies cuja presença foi detectada numericamente. Ainda nesta tese, apresentamos todos os retratos de fase de um sistema diferencial conhecido como modelo do tipo SIS (sistema suscetívelinfectadosuscetível, muito comum na matemática aplicada) e a classificação dos sistemas quadráticos possuindo hipérboles invariantes. Ambos sistemas foram investigados usando de polinômios invariantes afins. / Planar quadratic differential systems occur in many areas of applied mathematics. Although more than one thousand papers have been written on these systems, a complete understanding of this family is still missing. Classical problems, and in particular Hilberts 16th problem, are still open for this family. One of the goals of recent researchers is the topological classification of quadratic systems. As this attempt is not possible in the whole class due to the large number of parameters (twelve, but, after affine transformations and time rescaling, we arrive at families with five parameters, which is still a large number), many subclasses are considered and studied. Specific characteristics are taken into account and this implies a decrease in the number of parameters, which makes possible the study. In this thesis we mainly study two subfamilies of quadratic systems: the first one possessing a finite semielemental triple node and the second one possessing a finite semielemental saddlenode and an infinite semielemental saddlenode formed by the collision of an infinite saddle with an infinite node. The bifurcation diagram for both families are tridimensional. The family having the triple node yields 28 topologically distinct phase portraits, whereas the closure of the family having the saddlenodes within the bifurcation space of its normal form yields 417. Invariant polynomials are used to construct the bifurcation sets and the phase portraits are represented on the Poincaré disk. The bifurcation sets are the union of algebraic surfaces and surfaces whose presence was detected numerically. Moreover, we also present the analysis of a differential system known as SIS model (this kind of systems are easily found in applied mathematics) and the complete classification of quadratic systems possessing invariant hyperbolas.

Sistemas diferenciais quadráticos planares estão presentes em muitas áreas da matemática aplicada. Embora mais de mil artigos tenham sido publicados sobre os sistemas quadráticos ainda resta muito a se conhecer sobre esses sistemas. Problemas clássicos, e em particular o XVI problema de Hilbert, estão ainda em aberto para essa família. Um dos objetivos dos pesquisadores contemporâneos é obter a classificação topológica completa dos sistemas quadráticos. Devido ao grande número de parâmetros (essa família possui doze parâmetros e, aplicando transformações afins e reescala do tempo, reduzimos esse número a cinco, sendo ainda um número grande para se trabalhar) usualmente subclasses são consideradas nas investigações realizadas. Quando características específicas são levadas em consideração, o número de parâmetros é reduzido e o estudo se torna possível. Nesta tese estudamos principalmente duas subfamílias de sistemas quadráticos: a primeira possuindo um nó triplo semielemental e a segunda possuindo uma selanó semi elemental finita e uma selanó semielemental infinita formada pela colisão de uma sela infinita com um nó infinito. Os diagramas de bifurcação para ambas as famílias são tridimensionais. A família tendo um nó triplo gera 28 retratos de fase topologicamente distintos, enquanto o fecho da família tendo as selasnós dentro do espaço de bifurcação de sua forma normal gera 417. Polinômios invariantes são usados para construir os conjuntos de bifurcação e os retratos de fase topologicamente distintos são representados no disco de Poincaré. Os conjuntos de bifurcação são a união de superfícies algébricas e superfícies cuja presença foi detectada numericamente. Ainda nesta tese, apresentamos todos os retratos de fase de um sistema diferencial conhecido como modelo do tipo SIS (sistema suscetívelinfectadosuscetível, muito comum na matemática aplicada) e a classificação dos sistemas quadráticos possuindo hipérboles invariantes. Ambos sistemas foram investigados usando de polinômios invariantes afins. / Planar quadratic differential systems occur in many areas of applied mathematics. Although more than one thousand papers have been written on these systems, a complete understanding of this family is still missing. Classical problems, and in particular Hilberts 16th problem, are still open for this family. One of the goals of recent researchers is the topological classification of quadratic systems. As this attempt is not possible in the whole class due to the large number of parameters (twelve, but, after affine transformations and time rescaling, we arrive at families with five parameters, which is still a large number), many subclasses are considered and studied. Specific characteristics are taken into account and this implies a decrease in the number of parameters, which makes possible the study. In this thesis we mainly study two subfamilies of quadratic systems: the first one possessing a finite semielemental triple node and the second one possessing a finite semielemental saddlenode and an infinite semielemental saddlenode formed by the collision of an infinite saddle with an infinite node. The bifurcation diagram for both families are tridimensional. The family having the triple node yields 28 topologically distinct phase portraits, whereas the closure of the family having the saddlenodes within the bifurcation space of its normal form yields 417. Invariant polynomials are used to construct the bifurcation sets and the phase portraits are represented on the Poincaré disk. The bifurcation sets are the union of algebraic surfaces and surfaces whose presence was detected numerically. Moreover, we also present the analysis of a differential system known as SIS model (this kind of systems are easily found in applied mathematics) and the complete classification of quadratic systems possessing invariant hyperbolas.