156 citations · 307 across the 11 of their papers we have counts for
6 papers · 1 filter
Defect-induced states, defect-induced phase transition and excitonic states in bent transition metal dichalcogenide (TMD) nanoribbons: density functional vs. many body theory
Santosh Neupane, Hong Tang, Adrienn Ruzsinszky
Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons show interesting properties due to reduced di…
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…
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…
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…
Resolving the structure-energy dilemma at organic-inorganic interfaces: Adsorption of benzene, thiophene, and xenon over coinage metal surfaces
Santosh Adhikari, Niraj K. Nepal, Hong Tang +1
Semilocal (SL) density functional approximations (DFAs) are widely applied but have limitations due to their inability to incorporate long-range van der Waals (vdW) interaction. No…
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…