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A First‐Principles Study of Electronic Structure of the Laves Phase MgZn 2
Author(s) -
Andrae Dirk,
Paulus Beate,
Wedig Ulrich,
Jansen Martin
Publication year - 2013
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201300023
Subject(s) - intermetallic , density functional theory , laves phase , electronic structure , local density approximation , electronic band structure , crystal structure , materials science , hybrid functional , phase (matter) , condensed matter physics , computational chemistry , crystallography , chemistry , physics , quantum mechanics , metallurgy , alloy
The electronic structure of the intermetallic compound MgZn 2 , a prototypical Laves phase, was investigated by first‐principles calculations based on Kohn‐Sham density‐functional theory. A variety of six exchange‐correlation energy density functionals, from local density approximation to hybrid functionals, was used to fully optimize the crystal structure. Cell parameters and mass density calculated with the density functional parameterization by Perdew , Burke , and Ernzerhof (PBE) were found closest to their corresponding experimental values. The revised version of the functional, PBEsol, recommended for solid state applications, gave inferior results. The electronic structure was analysed in terms of band structure, density of states and electron density.