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Optical properties of zincblende HgCdS and HgCdSe ternary alloys from first principles

Erick I. Hernandez Alvarez; Andrew M. Smith; André Schleife

DOI

10.18126/5xfs-jr95 View on Datacite
DFT band structure calculations of zincblende CdS, CdSe, CdTe, HgS, HgSe, HgTe with PBE, PBE+SOC, and HSE+SOC. Dense sampling about the Gamma, L, X, and K high-symmetry points are included for calculation of effective masses. Relaxed structures and optical properties of symmetrically unique configurations of zincblende Hg(x)Cd(1-x)S and Hg(x)Cd(1-x)Se alloys with a 16-atom supercell. The GQCA weights at 300K are also provided.