Related papers: Prediction of stable insulating intermetallic comp…
The structural stability and electronic properties of the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf) and the closely related Heusler compounds Ni$_2$SnM are discussed using the results of ab initio pseudopotential total energy…
We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search…
Within 4 different crystal structures, 2280 ternary intermetallic configurations have been investigated via high-throughput density functional theory calculations in order to discover new semiconducting materials. The screening is…
Topological insulators host spin-polarized surface states which robustly span the band gap and hold promise for novel applications. Recent theoretical predictions have suggested that topologically protected surface states may similarly span…
Magnetic topological insulators (MTIs) are narrow gap semiconductor materials that combine non-trivial band topology and magnetic order. Unlike their nonmagnetic counterparts, MTIs may have some of the surfaces gapped due to breaking the…
The layered MnBi2nTe3n+1 family represents the first intrinsic antiferromagnetic topological insulator (AFM TI, protected by a combination symmetry ) ever discovered, providing an ideal platform to explore novel physics such as quantum…
We present an electronic structure calculation of the valence band for some II--VI binary/ternary alloy interfaces. We use the empirical tight-binding method and the surface Green's function matching method. For the ternary alloys we use…
Heusler compounds form a numerous class of intermetallics, which include two families of compositions ABC and AB2C, usually referred to as half- and full-Heusler compounds, respectively. Given their tunable electronic properties, made…
Intermetallic compounds possess unique atomic arrangements that often lead to exceptional material properties, but their extreme brittleness usually causes fracture at a limited strain of less than 1% and prevents their practical use.…
Common belief is that the large band shifts observed in incommensurate misfit compounds, e.g. (LaSe)1.14(NbSe2)2, are due to interlayer charge transfer. In contrast, our analysis, based on both ARPES measurements and a specialized ab initio…
Topological insulators (TIs) have been found in strained binary HgTe and ternary I-III-VI2 chalcopyrite compounds such as CuTlSe2 which have inverted band structures. However, the non-trivial band gaps of these existing binary and ternary…
We apply a topological material design concept for selecting a bulk topology of 3D crystals by different van-der-Waals stacking of 2D topological insulator layers, and find a bismuth halide Bi4Br2I2 to be an ideal weak topological insulator…
The knowledge of Half-Heusler compounds have attracted much attention as materials for thermoelectric applications. In this work, we investigate, using first-principles calculations, the electronic, vibrational, and defect properties of…
We propose to use ferromagnetic insulator MnBi2Se4/Bi2Se3/antiferromagnetic insulator Mn2Bi2Se5 heterostructures for the realization of the axion insulator state. Importantly, the axion insulator state in such heterostructures only depends…
Recently, it has been shown that under pressure, unexpected and counterintuitive chemical compounds become stable. Laser shock experiments (A. Rode, unpublished) on alumina (Al2O3) have shown non-equilibrium decomposition of alumina with…
The electronic structure and energetic stability of A$_2$BX$_6$ halide compounds with the cubic and tetragonal variants of the perovskite-derived K$_2$PtCl$_6$ prototype structure are investigated computationally within the frameworks of…
The search for inversion asymmetric topological insulators (IATIs) persists as an effect for realizing new topological phenomena. However, so for only a few IATIs have been discovered and there is no IATI exhibiting a large band gap…
Employing {\it ab initio} electronic structure calculations we extensively study ternary Heusler compounds having the chemical formula X$_2$X$^\prime$Z, where X = Mn, Fe or Co; Z = Al or Si; and X$^\prime$ changes along the row of 4$d$…
Ti-N material system have range of compounds with different stoichiometry like Ti2N, Ti3N2, Ti6N5, Ti4N3 alongwith Ti , TiN and solid solutions of N in Ti with a maximum of 23% solubility. In this work, we develop an interatomic potential…
In an ideal InAs/GaSb bilayer of appropriate dimension in-plane electron and hole bands overlap and hybridize, and a topologically non-trivial, or quantum spin Hall (QSH) insulator, phase is predicted to exist. The in-plane dispersion's…