Related papers: Prediction of stable insulating intermetallic comp…
New allotropes of two-dimensional (2D) GaP and InP binary compounds were predicted from the structural optimization and dynamical stability analysis in the framework of the density functional calculations. These stabilized GaP and InP…
We present an analysis of bulk and surface electronic structures of thallium based ternary III-V-VI$_2$ series of compounds TlMQ$_2$, where M=Bi or Sb and Q=S, Se or Te, using the ab initio density functional theory framework. Based on…
The van der Waals compound, MnBi$_2$Te$_4$, is the first intrinsic magnetic topological insulator, providing a materials platform for exploring exotic quantum phenomena such as the axion insulator state and the quantum anomalous Hall…
We use a first-principles rational-design approach to identify a previously-unrecognized class of antiferroelectric materials in the $Pnma$ MgSrSi structure type. The MgSrSi structure type can be described in terms of antipolar distortions…
Dozens of layered V$_2$IV$_2$VI$_6$ (V=P, As, Sb, Bi, IV=Si, Ge, Sn, Pb, VI=S, Se, Te) materials are investigated, several of which have been successfully synthesized in experiment. Among them, we predict nine strong topological insulators…
We employ first principles total energy and phonon calculations to address the structure and stability of Al$_2$Fe. This structure, which is reported as stable in the assessed Al-Fe phase diagram, is distinguished by an unusually low…
Magnetoelectric multiferroic composite of two types of multiferroic (Type I and II) consisting BiFeO3 and TbMnO3 is studied for enhanced magnetic and transport properties. A narrower band gap is estimated from the UV-visible absorption…
Planar tunneling junctions of the presumably unconventional superconductor FeSe were prepared and investigated. The junctions consisted of FeSe/AlOx/Ag multilayers patterned lithographically into mesa structures. Bias voltage dependent…
Renewable energy resources have emerged as the best alternatives to fossil fuel energy which are rapidly declining with time. Here, eight valence-electron count Half-Heusler(HH) alloys have been studied using reliable first principles…
We report a comprehensive study of the paradigmatic quasi-1D compound (TaSe4)2I performed by means of angle-resolved photoemission spectroscopy (ARPES) and first-principles electronic structure calculations. We find it to be a zero-gap…
Among the quasi one-dimensional transition metal tetrachalcogenides (MSe$_4$)$_n$I (M=Nb,Ta), the $n=3$ compounds are the only ones not displaying charge density waves. Instead, they show structural transitions with puzzling transport…
Interlayer coupling is strongly implicated in the complex electronic properties of 1$T$-TaS$_2$ , but the interplay between this and electronic correlations remains unresolved. Here, we employ angle-resolved photoemission spectroscopy…
The infrared optical conductivity of intermediate valence compound TmSe reveals clear signatures for hybridization of light $d$- and heavy f-electronic states with m* ~ 1.6 m_0 and m* ~ 16 m_0, respectively. At moderate and high…
Ternary tetradymites Bi2Te2S, Bi2Te2Se and Bi2Se2Te are found to be stable, bulk topological insulators via theory, showing band inversion between group V and VI pz orbitals. We identify Bi2Se2Te as a good candidate to study massive Dirac…
Three dimensional materials with strong spin-orbit coupling and magnetic interactions represent an opportunity to realize a variety of rare and potentially useful topological phases. In this work, we use first principles calculations to…
Based on density functional theory and Berry curvature calculations, we predict that p-p band inversion type quantum spin Hall effect (QSHE) can be realized in a series of two dimensional (2D) bilayer honeycomb TlM (M = N, P, As, Sb), which…
Topological insulators are new states of matter with a bulk gap and robust gapless surface states protected by time-reversal symmetry. When time-reversal symmetry is broken, the surface states are gapped, which induces a topological…
The ternary semiconductors NiZrSn and CoZrBi with C1_b crystal structure are introduced by calculating their basic structural, electronic and phononic properties using density functional theory. Both the gradient-corrected PBE functional…
Density functional theory screening of the hybrid double perovskites (MA)2BIBiX6 (BI=K,Cu,Ag,Tl; X=Cl,Br,I) shows that systems with band gaps similar to those of the MAPbX3 lead compounds can be expected for BI=Cu,Ag,Tl. Motivated by these…
By means of ternary chemical potential phase diagram and phonon spectrum calculations, we propose that $M$Tl$_4$Te$_3$ ($M$ = Cd, Hg), the derivatives of Tl$_5$Te$_3$, are thermodynamically and dynamically stable in the body centered…