Zobrazeno 1 - 10
of 431
pro vyhledávání: '"Projector augmented wave method"'
Autor:
Ya.M. Chornodolskyy, V.O. Karnaushenko, S.O. Ihnatsevych, A.S. Voloshinovskii, S.V. Syrotyuk, P.I. Vankevych, P.A. Bolkot, A.Y. Derevjanchuk
Publikováno v:
Фізика і хімія твердого тіла, Vol 25, Iss 2, Pp 250-254 (2024)
The band energy structures of CeF2Cl and CeFCl2 crystals have been calculated using the projector augmented-wave (PAW) method and the hybrid exchange-correlation functional PBE0. The valence band top consists of 2p states of F and 3p states of Cl. An
Externí odkaz:
https://doaj.org/article/a38feffd228044ffb54194355a190b46
Publikováno v:
Doklady Belorusskogo gosudarstvennogo universiteta informatiki i radioèlektroniki, Vol 18, Iss 3, Pp 49-56 (2020)
The article presents the results of quantum-mechanical computer simulation. The purpose of studying the electronic and magnetic properties of twenty crystalline structures based on perovskites of transition metals with the general formula ABO3 (where
Externí odkaz:
https://doaj.org/article/fafe2032209c43cfbe6e69ab5950d6ee
Autor:
Yaroslav Chornodolskyy, Vladyslav Karnaushenko, Jaroslaw Selech, Vitaliy Vistovskyy, Taras Demkiv, Krzysztof Przystupa, Stepan Syrotyuk, Anatolii Voloshinovskii
Publikováno v:
Materials, Vol 15, Iss 22, p 7937 (2022)
The energy band structure, as well as partial and total densities of states have been calculated for LaF3:Yb and LaF3:Lu crystals within density functional theory using the projector augmented wave method and Hubbard corrections (DFT + U). The influe
Externí odkaz:
https://doaj.org/article/ec08bf8928fd4c2f9e3a02262acefbb7
Akademický článek
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Autor:
Stephane Kenmoe, Dick Hartmann Douma, Abdulrafiu Tunde Raji, Bernard M’Passi-Mabiala, Thomas Götsch, Frank Girgsdies, Axel Knop-Gericke, Robert Schlögl, Eckhard Spohr
Publikováno v:
Nanomaterials, Vol 12, Iss 6, p 921 (2022)
We combine theoretical and experimental X-ray absorption near-edge spectroscopy (XANES) to probe the local environment around cationic sites of bulk spinel cobalt tetraoxide (Co3O4). Specifically, we analyse the oxygen K-edge spectrum. We find an exc
Externí odkaz:
https://doaj.org/article/2748ea862f994ece928300a34f97d087
Publikováno v:
Crystals, Vol 9, Iss 10, p 507 (2019)
The projector-augmented wave (PAW) method is used to calculate electric field gradients (EFG) for various PAW potentials. A variety of crystals containing reactive nonmetal, simple metal, and transition elements, are evaluated in order to determine t
Externí odkaz:
https://doaj.org/article/6ed11793dffd48e7afd7b0ed94962b0a
Akademický článek
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Publikováno v:
Journal of Chemical Theory and Computation. 16:4883-4898
The projector augmented wave (PAW) method is a powerful numerical algorithm that serves as a backend, enabling efficient density functional theory (DFT) calculations through the smoothing of valence electronic descriptions. Although it is mainly used
Publikováno v:
Doklady BGUIR. 18:49-56
The article presents the results of quantum-mechanical computer simulation. The purpose of studying the electronic and magnetic properties of twenty crystalline structures based on perovskites of transition metals with the general formula ABO 3 (wher
Publikováno v:
Physical Chemistry Chemical Physics. 22:27037-27052
A recently introduced framework incorporating the Projector Augmented Wave method and Gauss-type function (GTF-PAW) [X.-G. Xiong and T. Yanai, J. Chem. Theory Comput., 2017, 13, 3236-3249] opens alternative possibilities for performing low-cost molec