Functional materials are essential to human welfare and to provide foundations for emerging industries. As an alternative route to experimental materials discovery, computational materials designs are playing an increasingly significant role in the whole discovery process. In this work, we use an in-house developed python utility: PAOFLOW, which generates finite basis Hamiltonians from the projection of first principles plane-wave pseudopotential wavefunctions on pseudo atomic orbitals(PAO) for post-process calculation on various properties such as the band structures, density of states, complex dielectric constants, diffusive and anomalous spin and charge transport coefficients. In particular, we calculated the dielectric function of Sr-, Pb-, and Bi-substituted BaSnO3 over wide concentration ranges. Together with some high-throughput experimental study, our result indicates the importance of considering the mixed-valence nature and clustering effects upon substitution of BaSnO3 with Pb and Bi. We also studied two prototype ferroelectric rashba semiconductors, GeTe and SnTe, and found the spin Hall conductivity(SHC) can be large either in ferroelectric or paraelectric structure phase. Upon doping, the polar displacements in GeTe can be sustained up to a critical hole concentration while the tiny distortions in SnTe vanish at a minimal level of doping. Moreover, we investigated the sensitivity of two dimensional group-IV monochalcogenides to external strain and doping, which reveal for the first time giant intrinsic SHC in these materials, providing a new route for the design of highly tunable spintronics devices based on two-dimensional materials.
| Identifer | oai:union.ndltd.org:unt.edu/info:ark/67531/metadc1609102 |
| Date | 12 1900 |
| Creators | Wang, Haihang |
| Contributors | Buongiorno Nardelli, Marco, Andreussi, Oliviero, Chabay, Ruth, Du, Jingchen |
| Publisher | University of North Texas |
| Source Sets | University of North Texas |
| Language | English |
| Detected Language | English |
| Type | Thesis or Dissertation |
| Format | xiii, 115 pages, Text |
| Rights | Use restricted to UNT Community, Wang, Haihang, Copyright, Copyright is held by the author, unless otherwise noted. All rights Reserved. |
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