Point defects in ordered metallic compounds. I. Electronic-structure calculation by the linear-muffin-tin–orbital method

1986 ◽  
Vol 33 (8) ◽  
pp. 5307-5318 ◽  
Author(s):  
C. Koenig ◽  
N. Stefanou ◽  
J. M. Koch
Keyword(s):  
Electronic Structure ◽  
Point Defects ◽  
Structure Calculation ◽  
Electronic Structure Calculation ◽  
Orbital Method ◽  
Metallic Compounds ◽  
Linear Muffin Tin Orbital

Electronic-structure calculation of point defects in silicon

1987 ◽  
Vol 44 (3) ◽  
pp. 297-305 ◽  
Author(s):  
F. Beeler ◽  
O.K. Andersen ◽  
O. Gunnarsson ◽  
O. Jepsen ◽  
M. Scheffler
Keyword(s):  
Electronic Structure ◽  
Point Defects ◽  
Structure Calculation ◽  
Electronic Structure Calculation

Electronic-Structure Calculation of 3d Transition-Metal Point Defects in Silicon

1985 ◽  
Vol 46 ◽  
Author(s):  
Franz Beeler ◽  
Ole K. Andersen ◽  
Matthias Scheffler
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Point Defects ◽  
Ground States ◽  
Structure Calculation ◽  
Electronic Structure Calculation ◽  
Iron Group ◽  
Metal Impurities ◽  
Donor And Acceptor ◽  
Transition Metal Impurities

AbstractThe states of lowest energy have been calculated for iron-group (3d) transition-metal impurities in silicon. The donor and acceptor levels reproduce all experimentally observed transitions and trends. The theory predicts that the ground states of the early 3d interstitials and late 3d substitutionals have low spin. This is in conflict with the generally accepted model of Ludwig and Woodbury, if applied to these impurities, but not with existing experiments.

scholarly journals Electronic Structure Calculation and Superconductivity in λ-(BETS)2GaCl4

2018 ◽  
Vol 87 (9) ◽  
pp. 093701 ◽  
Author(s):  
Hirohito Aizawa ◽  
Takashi Koretsune ◽  
Kazuhiko Kuroki ◽  
Hitoshi Seo
Keyword(s):  
Electronic Structure ◽  
Structure Calculation ◽  
Electronic Structure Calculation

Python-based finite element code used as a universal and modular tool for electronic structure calculation

2013 ◽  
Author(s):  
Robert Cimrman ◽  
Miroslav Tůma ◽  
Matyáš Novák ◽  
Ondřej Čertík ◽  
Jiří Plešek ◽  
...  
Keyword(s):  
Finite Element ◽  
Electronic Structure ◽  
Structure Calculation ◽  
Electronic Structure Calculation ◽  
Finite Element Code

ELECTRONIC STRUCTURE CALCULATION FOR THE METASTABLE Fe3B ALLOY

1985 ◽  
pp. 1031-1034 ◽  
Author(s):  
M. Tegze ◽  
R.A. de Groot ◽  
F. van der Woude ◽  
F.M. Mueller
Keyword(s):  
Electronic Structure ◽  
Structure Calculation ◽  
Electronic Structure Calculation
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