51 citations · 111 across the 14 of their papers we have counts for
5 papers · 1 filter
Single-Molecule Magnet Mn on GaAs-supported Graphene: Gate Field Effects From First Principles
Shuanglong Liu, Maher Yazback, James N. Fry +2
We study gate field effects on the MnO(COOH)(HO) | graphene | GaAs heterostructure via first-principles calculations. We find that under moderate dopin…
Long-Range Magnetic Exchange Pathways in Complex Clusters from First-Principles
Dian-Teng Chen, Jia Chen, Xiang-Guo Li +3
This work builds a bridge between density functional theory (DFT) and model interpretations of Anderson's superexchange theory by constructing a -- model with DFT Wannier…
First-Principles Theory for Schottky Barrier Physics
Dmitry Skachkov, Shuang-Long Liu, Yan Wang +2
We develop a first-principles theory for Schottky barrier physics. The Poisson equation is solved completely self-consistently with the electrostatic charge density and outside the…
Three Jahn-Teller states of matter in the spin-crossover system Mn(taa)
Jie-Xiang Yu, Dian-Teng Chen, Jie Gu +7
Three high-spin phases recently discovered in the spin-crossover system Mn(taa) are identified through analysis by a combination of first-principles calculations and Monte Carlo si…
Formation energies of charged defects in two-dimensional materials -- resolution of long-standing difficulties
Andrew O'Hara, Blair R. Tuttle, Xiao-Guang Zhang +1
Formation energies of charged point defects in semiconductors are calculated using periodic supercells, which entail a divergence arising from long-range Coulombic interactions. Th…