In this paper, we perform two-layer high-throughput calculations. In the first layer, which
involves changing the crystal structure and/or chemical composition, we analyze selected III …

The filling fraction limits (FFLs) of various impurities for the intrinsic voids in the lattice of Co
Sb 3 are studied by combining the density functional method and thermodynamic analysis …

We use dispersion-corrected density functional theory to determine the relative energies of
competing polytypes of bulk layered hexagonal post transition metal chalcogenides to …

Unfolding of a supercell band structure into a primitive Brillouin zone is important for
understanding implications of structural distortions, disorder, defects, and solid solutions on …

Ab initio results on the band structure, density of states, and Fermi surface (FS) properties of
LaRu 4 X 12 (X= P, As, Sb) are presented at ambient pressure as well as under …

Using a first-principles approach based on density-functional theory, the electronic, dielectric
and dynamical properties of the skutterudites CoSb 3 and TlFeCo 3 Sb 12 are studied. In …

Most of the group IV, III-V, and II-VI compounds crystallize in semiconductor structures under
ambient conditions. Upon application of pressure, they undergo structural phase transitions …

Elemental materials provide clean and fundamental platforms for studying superconductivity.
However, the highest superconducting critical temperature (Tc) yet observed in elements …

CeOs 4 Sb 12 (COS) and PrOs 4 Sb 12 (POS) are two representative compounds that
provide the ideal vantage point to systematically study the physics of multi-f-electron …

The development of next-generation quaternary chalcogenides, such as C u 2 ZnSn S 4
(CZTS) and C u 2 ZnGe S 4 (CZGS), for solar energy and thermoelectric applications hinges …