Open AccessELECTRONIC STRUCTURE AND CRYSTAL STRUCTURE IN Al3Y
Author(s) -
Jianhua Xu
Publication year - 1990
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.39.278
Subject(s) - materials science , hexagonal crystal system , electronic band structure , electronic structure , condensed matter physics , phase (matter) , total energy , density of states , inverse , crystal structure , crystallography , physics , chemistry , quantum mechanics , psychology , geometry , mathematics , displacement (psychology) , psychotherapist
The electronic structures of Al3Y in the three (DO19, Ll2, and DO22) phases were investigated using the allelectron total energy self-consistent LMTO method. The calculated results for total energy showed that the hexagonal DO19 phase is the most stable structure among these three phases, this is in agreement with experiment. Furthermore, it is found that the stability depends strongly upon the band filling of the bonding states and exhibits a inverse relationship with the density of states at EF.