Open AccessFIRST-PRINCIPLES STUDY ON THE ELECTRONIC AND MAGNETIC PROPERTIES OF PEROVSKITE RUTHENATE SrRuO3
Author(s) -
Manqing Tan,
Tao Xiang-Ming,
He Jun-Hui
Publication year - 2001
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.50.2203
Subject(s) - condensed matter physics , orthorhombic crystal system , magnetic moment , ferromagnetism , electronic band structure , fermi level , density of states , lattice constant , formula unit , fermi energy , electronic structure , ground state , physics , atomic orbital , materials science , electron , atomic physics , diffraction , crystal structure , chemistry , quantum mechanics , crystallography
We report a self-consistent full-potential linear muffin tin orbitals(LMTO) band structure calculation on the electronic and magnetic properties of Ru-based perovskite SrRuO3(SRO) in this article. For the assumed simple cubic SRO with lattice constant a=0.392nm, the calculated spin moment per SrRuO3 unit is 1.29μB. Most part of this spin moment (approximately 65%) is located on the Ru site within a unit cell. The density of states (DOS) of electrons near the Fermi energy is 43.5 (states/Ryd/f.u.). For real orthorhombic SRO, our LSDA calculation predicts a ferromagnetic ground state with 1.08μB moment per unit formula. The Sommerfeld constant is 10.60mJ/mol·K2 deduced from the calculated DOS near the Fermi energy. All these findings showed that SRO is an itinerant ferromagnet with wide energy bands.