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Electronic Structure of Uranium Digermanide
Author(s) -
Szajek A.
Publication year - 2001
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/1521-4079(200110)36:8/10<1105::aid-crat1105>3.0.co;2-m
Subject(s) - electronic structure , uranium , tight binding , ferromagnetism , ab initio , chemistry , ab initio quantum chemistry methods , atomic orbital , stability (learning theory) , total energy , condensed matter physics , atomic physics , computational chemistry , materials science , physics , quantum mechanics , molecule , psychology , organic chemistry , displacement (psychology) , machine learning , computer science , psychotherapist , electron , metallurgy
The stability of the several crystallographic structures proposed for Uranium Digermanide, UGe 2 is studied by calculating the total electronic energy. Based on experimental crystallographic data ab‐initio electronic structure calculations were performed. The tight‐binding linear muffin‐tin orbitals (TB‐LMTO) method in the atomic sphere approximation (ASA) was used. Direct comparison of total energies showed that the most stable structure is the ZrGa 2 one. The calculations were performed for para‐ and ferromagnetic state and for different types of the exchange‐correlation potential.