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19952023
most citedDensity-functional calculations of multivalency-driven formation of Te-based monolayer materials with superior electronic and optical properties

566 citations · 2.2k across the 54 of their papers we have counts for

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physics.comp-ph2016★ 33 cited

Spin-orbit coupling effects on the stability of two competing structures in Pb/Si(111) and Pb/Ge(111)

Xiao-Yan Ren, Hyun-Jung Kim, Seho Yi +2

Using first-principles density-functional theory (DFT) calculations, we investigate the 4/3-monolayer structure of Pb on the Si(111) or Ge(111) surface within the two competing str…

physics.comp-ph2014★ 122 cited

Anomalous doping effect in black phosphorene from first-principles calculations

Weiyang Yu, Zhili Zhu, Chun-Yao Niu +3

Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phospho…