Yuyang Ji

most citedPYATB: An Efficient Python Package for Electronic Structure Calculations Using Ab Initio Tight-Binding Model

17 citations · 31 across the 3 of their papers we have counts for

collaborators

3 papers

cond-mat.mtrl-sci2023★ 17 cited

PYATB: An Efficient Python Package for Electronic Structure Calculations Using Ab Initio Tight-Binding Model

Gan Jin, ongsheng Pang, Yuyang Ji +2

We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is dire…

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 $_{2}$ $B$ $B^{'}$ $X_{6}$ double perovskites

Yuyang Ji, Peize Lin, Xinguo Ren +1

We investigate the lead-free halide double perovskites (HDPs) Cs $_{2} B B^{'} X_{6}$ ( $B$ =Ag, Na; $B^{'}$ =In, Bi; $X$ =Cl, Br) via first-principles calculations. We find that both the geometric…

PYATB: An Efficient Python Package for Electronic Structure Calculations Using Ab Initio Tight-Binding Model

Reproducibility of Hybrid Density Functional Calculations for Equation-of-State Properties and Band Gaps

Importance of exact exchange to the geometric and electronic structures of Cs2​BB′X6​ double perovskites

Importance of exact exchange to the geometric and electronic structures of Cs $_{2}$ $B$ $B^{'}$ $X_{6}$ double perovskites