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physics.comp-ph2024★ 7 cited
HTESP (High-throughput electronic structure package): a Package for the high-throughput calculations
Niraj K. Nepal, Paul C. Canfield, Lin-Lin Wang
High-throughput calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of sev…
physics.comp-ph2021★ 1 cited
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…