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pro vyhledávání: '"Setten M"'
Autor:
Kruv, A., van Setten, M. J., Chasin, A., Matsubayashi, D., Dekkers, H. F. W., Pavel, A., Wan, Y., Trivedi, K., Rassoul, N., Li, J., Jiang, Y., Subhechha, S., Pourtois, G., Belmonte, A., Kar, G. Sankar
Integrating In-Ga-Zn-oxide (IGZO) channel transistors in silicon-based ecosystems requires the resilience of the channel material to hydrogen treatment. Standard IGZO, containing 40% In (metal ratio) suffers from degradation under forming gas anneal
Externí odkaz:
http://arxiv.org/abs/2412.07362
Publikováno v:
Computational Materials Science 242, 113042, 2024
Advancements in modern semiconductor devices increasingly depend on the utilization of amorphous materials and the reduction of material thickness, pushing the boundaries of their physical capabilities. The mechanical properties of these thin layers
Externí odkaz:
http://arxiv.org/abs/2405.19873
We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level
Externí odkaz:
http://arxiv.org/abs/2404.06415
Publikováno v:
Journal of Chemical Physics; 4/7/2024, Vol. 160 Issue 13, p1-8, 8p
To achieve room-temperature superconductivity, a mechanism is needed that provides heavy quasiparticles at room temperature. In heavy fermion systems such localization is prototypically present only at liquid helium temperatures. In these $f$-electro
Externí odkaz:
http://arxiv.org/abs/1902.03209
Autor:
van Setten, M. J., Giantomassi, M., Bousquet, E., Verstraete, M. J., Hamann, D. R., Gonze, X., Rignanese, G. -M.
Publikováno v:
Computer Physics Communications 226, 39-54, 2018
First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usually introduced: core electrons are frozen and the diverging Coulomb pot
Externí odkaz:
http://arxiv.org/abs/1710.10138
Publikováno v:
Phys. Rev. B 96, 155207 (2017)
The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many technologically importa
Externí odkaz:
http://arxiv.org/abs/1709.07349
Autor:
Ramkumar, S. Poyyapakkam, Gillet, Y., Miglio, A., van Setten, M. J., Gonze, X., Rignanese, G. -M.
Publikováno v:
Phys. Rev. B 94, 224302 (2016)
Cu2ZnSnS4 (CZTS) is a promising material as an absorber in photovoltaic applications. The measured efficiency, however, is far from the theoretically predicted value for the known CZTS phases. To improve the understanding of this discrepancy we inves
Externí odkaz:
http://arxiv.org/abs/1610.05678
Akademický článek
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Publikováno v:
Phys. Rev. B 85, 125433 (2012)
Quantum size effects in armchair graphene nano-ribbons (AGNR) with hydrogen termination are investigated via density functional theory (DFT) in Kohn-Sham formulation. "Selection rules" will be formulated, that allow to extract (approximately) the ele
Externí odkaz:
http://arxiv.org/abs/1111.3593