69 citations · 158 across the 7 of their papers we have counts for
7 papers
Bending as a control knob for the electronic and optical properties of phosphorene nanoribbons
Bimal Neupane, Hong Tang, Niraj K. Nepal +1
We have assessed mechanical bending as a powerful controlling tool for the electronic structure and optical properties of phosphorene nanoribbons. We use state-of-the-art density f…
Tunable band gaps and optical absorption properties of bent MoS nanoribbons
Hong Tang, Bimal Neupane, Santosh Neupane +3
The large tunability of band gaps and optical absorptions of armchair MoS nanoribbons of different widths under bending is studied using density functional theory and many-body…
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…
Formation energy puzzle in intermetallic alloys: Random phase approximation fails to predict accurate formation energies
Niraj K. Nepal, Santosh Adhikari, Bimal Neupane +1
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximatio…
Understanding plasmon dispersion in nearly-free-electron metals: the relevance of exact constraints for novel exchange-correlation kernels within time-dependent density functional theory
Niraj K. Nepal, Santosh Adhikari, Bimal Neupane +3
Small-wavevector excitations in Coulomb-interacting systems can be decomposed into the high-energy collective longitudinal plasmon and the low-energy single-electron excitations. A…
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…