745 citations · 3.1k across the 46 of their papers we have counts for
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First-principle calculations of plasmon excitations in graphene,silicene and germanene
Pengfei Li, Rong Shi, Peize Lin +1
Plasmon excitations in graphene, silicene and germanene are studied using linear-response time dependent density functional theory within the random phase approximation (RPA). Here…
Tunable Interband Transitions in Twisted h-BN/Graphene Heterostructures
Bingyao Liu, Yu-Tian Zhang, Ruixi Qiao +12
In twisted h-BN/graphene heterostructures, the complex electronic properties of the fast-traveling electron gas in graphene are usually considered to be fully revealed. However, th…
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…
Vertex effects in describing the ionization energies of the first-row transition-metal monoxide molecules
Yanyong Wang, Xinguo Ren
The approximation is considered to be the simplest approximation with Hedin's formulation of many-body perturbation theory. It is expected that some of the deficiencies of the…
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…
Highly in-plane anisotropic optical properties of fullerene monolayers
Danwen Yuan, Hanqi Pi, Yi Jiang +8
Both the intrinsic anisotropic optical materials and fullerene-assembled 2D materials have attracted a lot of interests in fundamental science and potential applications. The synth…
Ultrafast shift current dynamics in WS monolayer
Fuxiang He, Xinguo Ren, Sheng Meng +1
The shift current effect, in materials lacking inversion symmetry, may potentially allow the performance of photovoltaics to surpass the Shockley-Queisser limit for traditional p-n…
Density functional theory plus dynamical mean field theory within the framework of linear combination of numerical atomic orbitals: Formulation and benchmarks
Xin Qu, Peng Xu, Rusong Li +3
The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in…
DFT+ within the framework of linear combination of numerical atomic orbitals
Xin Qu, Peng Xu, Hong Jiang +2
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only…