10 citations · 10 across the 3 of their papers we have counts for
5 papers
cRPA calculation of on-site and nearest neighbor Coulomb interaction of
Long Zhang, Hai-Ping Cheng
We present first-principle calculation of the on-site and nearest neighbor Coulomb interaction strength of the Ni orbitals in bulk , using the constrained Random Pha…
All-Electron APW+ calculation of magnetic molecules with the SIRIUS domain-specific package
Long Zhang, Anton Kozhevnikov, Thomas Schulthess +2
We report APW+ (augmented plane wave plus local orbital) density functional theory (DFT) calculations of molecule systems using the domain specific SIRIUS multi-functional DF…
First-principles study of magnetism and electric field effects in 2D systems
Hai-Ping Cheng, Shuanglong Liu, Xiao Chen +2
This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of meth…
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…
DFT+DMFT calculations of the complex band and tunneling behavior for the transition metal monoxides MnO, FeO, CoO and NiO
Long Zhang, Peter Staar, Anton Kozhevnikov +4
We report complex band structure (CBS) calculations for the four late transition metal monoxides, MnO, FeO, CoO and NiO, in their paramagnetic phase. The CBS is obtained from densi…