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cond-mat.mtrl-sci2022★ 14 cited
Reproducibility of Hybrid Density Functional Calculations for Equation-of-State Properties and Band Gaps
Yuyang Ji, Peize Lin, Xinguo Ren +1
Hybrid density functional (HDF) approximations usually deliver higher accuracy than local and semilocal approximations to the exchange-correlation functional, but this comes with d…
cond-mat.mtrl-sci2022
Importance of exact exchange to the geometric and electronic structures of Cs double perovskites
Yuyang Ji, Peize Lin, Xinguo Ren +1
We investigate the lead-free halide double perovskites (HDPs) Cs (=Ag, Na; =In, Bi; =Cl, Br) via first-principles calculations. We find that both the geometric…