Factors Affecting Convergence in LMTO Calculations of the Electronic Structure of Complex Crystals Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 1997, Volume: 38, Number: 4, Pages: 511-518 Pages count : 8 DOI: 10.1007/BF02762731 | ||||
Tags | Radial Wave Function CuPd TlBr Empty Sphere Atomic Sphere Approximation | ||||
Authors |
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Affiliations |
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Funding (2)
1 | Russian Foundation for Basic Research | 96-03-33695 |
2 | Президиум РАН | 93197 |
Abstract:
This paper considers factors affecting the convergence of linear muffin- tin (MT) calculations in the atomic sphere approximation (LMTO- ASA) for the case of polyatomic compounds. Recommendations on choosing the radii of MT spheres, the initial energies (centers of gravity of the occupied bands), and the initial distribution of the atomic density of the charge are given. Methods to separate the correct and discard the false self- consistent result are suggested using the calculations of MgO and NaCl as examples. These approaches were tested and gave good results for the compounds ScPd, ScRh, LiH, WC, TlBr, CaO, MgO, KBr, CuPd, NaCl, LiF, CaS, ZnO, Cu2O, TiO2, YBa2Cu3O7, Tl2CaBa2Cu2O8.
Cite:
Kas'yanov S.L.
, Tapilin V.M.
, Belosludov V.R.
Factors Affecting Convergence in LMTO Calculations of the Electronic Structure of Complex Crystals
Journal of Structural Chemistry. 1997. V.38. N4. P.511-518. DOI: 10.1007/BF02762731 WOS Scopus РИНЦ
Factors Affecting Convergence in LMTO Calculations of the Electronic Structure of Complex Crystals
Journal of Structural Chemistry. 1997. V.38. N4. P.511-518. DOI: 10.1007/BF02762731 WOS Scopus РИНЦ
Original:
Касьянов С.Л.
, Тапилин В.М.
, Белослудов В.Р.
Факторы, влияющие на сходимость в методе ЛМТО при расчете электронной структуры сложных кристаллов
Журнал структурной химии. 1997. Т.38. №4. С.616-624. РИНЦ
Факторы, влияющие на сходимость в методе ЛМТО при расчете электронной структуры сложных кристаллов
Журнал структурной химии. 1997. Т.38. №4. С.616-624. РИНЦ
Dates:
Submitted: | Oct 1, 1996 |
Published print: | Jul 1, 1997 |
Identifiers:
Web of science | WOS:000071572500002 |
Scopus | 2-s2.0-21944441671 |
Elibrary | 31327481 |
Chemical Abstracts | 1998:61956 |
Chemical Abstracts (print) | 128:196824 |
OpenAlex | W2074361321 |