Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Bimal Neupane"'
Publikováno v:
Scientific Reports, Vol 12, Iss 1, Pp 1-14 (2022)
Abstract The large tunability of band gaps and optical absorptions of armchair MoS2 nanoribbons of different widths under bending is studied using density functional theory and many-body perturbation GW and Bethe–Salpeter equation approaches. We fi
Externí odkaz:
https://doaj.org/article/51b898755e4b466d9634032257a72910
Autor:
Hong, Tang, Bimal, Neupane, Santosh, Neupane, Shiqi, Ruan, Niraj K, Nepal, Adrienn, Ruzsinszky
Publikováno v:
Scientific reports. 12(1)
The large tunability of band gaps and optical absorptions of armchair MoS
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::16715e932d58814f4ad86b7dc1d36e29
https://pubmed.ncbi.nlm.nih.gov/35194072
https://pubmed.ncbi.nlm.nih.gov/35194072
The quasiparticle band structure can be properly described by Hedin's GW approximation (GW), at a high computational cost. For band gaps, semilocal density functionals up to the generalized gradient approximation (GGA) level cannot compete with the a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::abfbc8548e90a85b265e50816d9544ec
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 functional approximations in our work. The overall performance of the r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d659ad6b7b105ac01e01535cc279afc
We performed density-functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE), and the strongly constrained
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae22e4f82ab1bae9a1c2ddfcd838f761
http://arxiv.org/abs/2007.11150
http://arxiv.org/abs/2007.11150
Autor:
Bimal Neupane, Shiqi Ruan, Santosh Neupane, Niraj K. Nepal, Santosh Adhikari, Adrienn Ruzsinszky
Small-wavevector excitations in Coulomb-interacting systems can be decomposed into the high-energy collective longitudinal plasmon and the low-energy single-electron excitations. At the critical wavevector and corresponding frequency where the plasmo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::179ec6d0a742ff6b7c96c2fce58f91b4
http://arxiv.org/abs/2003.13574
http://arxiv.org/abs/2003.13574
Publikováno v:
Physical Review Materials. 4
Semilocal 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 remarkably in the extent to which they capture intermediate-range vdW ef
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff26d598592a726e6eedcb52ca90893e
https://doi.org/10.1103/physrevmaterials.4.025005
https://doi.org/10.1103/physrevmaterials.4.025005
Autor:
Sebastian Schwalbe, Tunna Baruah, Puskar Bhattarai, Susi Lehtola, Torsten Hahn, Kai Trepte, Biswajit Santra, Chandra Shahi, Adrienn Ruzsinszky, Koblar A. Jackson, Niraj K. Nepal, John P. Perdew, Jens Kortus, Rajendra R. Zope, Santosh Adhikari, Hemanadhan Myneni, Juan E. Peralta, Kamal Wagle, Yoh Yamamoto, Bimal Neupane
Publikováno v:
The Journal of Chemical Physics. 150:174102
Semilocal approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less familiar but clo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90e349550885d5b1223a8cc699efb392
https://doi.org/10.1063/1.5087065
https://doi.org/10.1063/1.5087065