Related papers: Topological transition in Pb1-xSnxSe using Meta-GG…
We reproduce the mirror Chern number phase diagram for the quaternary compound Pb1-xSnxSe1-yTey combining accurate density functional theory and tight-biding model. The tight binding models are extracted from ab-initio results, adding…
Transition between the topologically trivial and non-trivial phase of Pb_{1-x}Sn_{x}Te alloy is driven by the increasing content $x$ of Sn, or by the hydrostatic pressure for $x<0.3$. We show that a sharp border between these two topologies…
The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic…
We use first-principles simulation and virtual crystal approximation to reveal the unique double band inversion and topological phase transition in Ge1-xSnx alloys. Wavefunction parity, spatial charge distribution and surface state spectrum…
Electronic structure of zinc blende AlN(1-x)$Px alloy has been calculated from first principles. Structural optimisation has been performed within the framework of LDA and the band-gaps calculated with the modified Becke-Jonson (MBJLDA)…
The present theoretical study focuses on the structural, electronic and thermoelectric properties of PbTe, PbSe and their ternary alloys PbSe$_{x}$Te$_{1-x}$, using the density functional theory (DFT) by the full potential linearised…
The change in the composition of Pb$_{1-x}$Sn$_x$Te IV-VI semiconductor or in its lattice parameter can drive a transition from the topologically trivial to the topological crystalline insulator (TCI), crossing a region where the alloy is…
The recent discovery of a topological phase transition in IV-VI narrow-gap semiconductors has revitalized the decades-old interest in the bulk band inversion occurring in these materials. Here we systematically study the (001) surface…
We report on the structural, electronic and vibrational properties of the Ga$_{1-x}$In$_x$N alloy using virtual crystal approximation (VCA) from first-principles. A band gap bowing parameter of 3.85 eV is obtained with the TB09 functional.…
The recent development of the accurate and efficient semilocal density functionals on the third rung of Jacob's ladder of density functional theory such as the revised regularized strongly constrained and appropriately normed (r2SCAN)…
The structural phase transitions and the fundamental band gaps of Mg(x)Zn(1-x)O alloys are investigated by detailed first-principles calculations in the entire range of Mg concentrations x, applying a multiple-scattering theoretical…
We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…
Based on a successful description of II-VI ternary alloys, which introduces an empirical bowing parameter to the widely used virtual crystal approximation, we set up a tight-binding Hamiltonian to describe the Zn_{1-y}Cd_ySe_{1-x}Te_x and…
Whereas SnTe is a inverted band gap topological crystalline insulator, the topological phase of the alloy Sn_{1-x}In_xTe, a topological superconductor candidate, has not been clearly studied so far. Our calculations show that the…
The recent TASK meta-GGA density functional [Phys. Rev. Research, 1, 033082 (2019)] is constructed with an enhanced nonlocality in the generalized Kohn-Sham scheme, and therefore harbors great opportunities for band gap prediction. Although…
Pb1-xSnxSe hosts 3D massive Dirac fermions across the entire composition range for which the crystal structure is cubic. In this work, we present a comprehensive experimental mapping of the 3D band structure parameters of Pb1-xSnxSe as a…
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but nearly all are based on the hierarchy of inputs commonly…
Very recently, first-principle technique of full-potential linearized augmented plane-wave method, by using for exchange-correlation potential the generalized gradient approximation (GGA), was employed for the study of the lead chalcogenide…
The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary…
Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism.…