6 papers
Spin-polarization anisotropy included by mechanical bending in tungsten diselenide nanoribbons and tunable excitonic states
Hong Tang, Santosh Neupane, Li Yin +2
A WSe monolayer shows many interesting properties due to its spin-orbit coupling induced spin splitting in bands around the Fermi level and the spin-valley configuration. The o…
Opening band gaps of low-dimensional materials at the meta-GGA level of density functional approximations
Bimal Neupane, Hong Tang, Niraj K. Nepal +2
The recent TASK meta-GGA density functional [Phys. Rev. Research, 1, 033082 (2019)] is constructed with an enhanced nonlocality in the generalized Kohn-Sham scheme, and therefore h…
Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory
Aaron D. Kaplan, Biswajit Santra, Puskar Bhattarai +8
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system.…
Molecule-surface interaction from van der Waals-corrected semilocal density functionals: the example of thiophene on transition-metal surfaces
Santosh Adhikari, Hong Tang, Bimal Neupane +2
Semi-local density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ r…
Rational design principles of quantum anomalous Hall effect from superlattice-like magnetic topological insulators
Hongyi Sun, Bowen Xia, Zhongjia Chen +7
As one of paradigmatic phenomena in condensed matter physics, the quantum anomalous Hall effect (QAHE) in stoichiometric Chern insulators has drawn great interest for years. By usi…
Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures
Jianmin Tao, John P. Perdew, Hong Tang +1
Nanostructures can be bound together at equilibrium by the van der Waals (vdW) effect, a small but ubiquitous many-body attraction that presents challenges to density functional th…