Zobrazeno 1 - 6
of 6
pro vyhledávání: '"V. A. Lobatch"'
Publikováno v:
physica status solidi (b). 161:647-660
Calculations are made for clusters simulating the Vk-center in NaF and a hypothetic self-trapped hole in MgO within the embedded cluster approach. The “non-ionic” charge configuration of MgO, described earlier, is analysed as a possible cause of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4699535d32e73a4a6e12cda80ccf8ae1
https://doi.org/10.1002/pssb.2221610219
https://doi.org/10.1002/pssb.2221610219
Autor:
I. R. Rubin, V. A. Lobatch
Publikováno v:
physica status solidi (b). 160:505-515
Crystalline cluster approach (CCA) calculations show that in MgO, as contrasted to NaF, the valence band is situated above the “muffin-tin” zero (MTZ). Self-interaction correction results solely in lowering the MgO valence band bottom below the M
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dfd0ed5b72fe2fd82a41392a447c2c3b
https://doi.org/10.1002/pssb.2221600212
https://doi.org/10.1002/pssb.2221600212
Publikováno v:
physica status solidi (b). 160:165-172
Crystalline cluster approach based on the multliple scattering technique is discussed within the context of its precision to reproduce the valence band top in oxides insulators. Possible types of boundary conditions are analysed. Detailed calculation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6b34429c0448a4fc03f5d7e764fcc9a5
https://doi.org/10.1002/pssb.2221600113
https://doi.org/10.1002/pssb.2221600113
Publikováno v:
physica status solidi (b). 158:239-248
The energy band structures of MgO, LiF, and NaF are calculated by the LMTO method with a set of different atomic spheres radii. It is shown that MgO is distinct from fluorides in that a pure ionic charge distribution is not achieved. Such a behaviour
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2a034016f2506638e0ce3a7b2766dbfc
https://doi.org/10.1002/pssb.2221580123
https://doi.org/10.1002/pssb.2221580123
Publikováno v:
International Journal of Quantum Chemistry. 32:193-205
The recently developed crystalline cluster method within the framework of the Johnson multiple scattering technique was successfully used in calculations of ionic cubic crystals and the defects with a cubic symmetry. In this paper a simple way of ext
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e1f01a38d50b78f2aa0fc75555be826a
https://doi.org/10.1002/qua.560320205
https://doi.org/10.1002/qua.560320205
Publikováno v:
International Journal of Quantum Chemistry. 26:121-130
In order to be useful for ionic crystals cluster calculations must be modified so as to simulate the crystal potential in a reasonable way. Two aspects of such calculations—the normalization of the orbitals and the construction of the coulomb poten
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f5ae682d3ff46817eeb913eb7e659a34
https://doi.org/10.1002/qua.560260815
https://doi.org/10.1002/qua.560260815