TY - JOUR
T1 - Density functional theory study of MnO by a hybrid functional approach
AU - Franchini, Cesare
AU - Bayer, Veronika
AU - Podloucky, Raimund
AU - Paier, Joachim
AU - Kresse, Georg
N1 - Zeitschrift: Physical Review B - Condensed Matter and Materials Physics
DOI: 10.1103/PhysRevB.72.045132
Coden: PRBMD
Art-Nr: 045132
Affiliations: Institut für Physikalische Chemie, Universität Wien, Center for Computational Materials Science, Liechtensteinstrasse 22A, A-1090 Vienna, Austria; Institut für Materialphysik, Universität Wien, Center for Computational Materials Science, Sensengasse 8, A-1090 Wien, Austria; INFM-SLACS, Sardinian Laboratory for Computational Materials Science, University of Cagliari, Italy
Adressen: Franchini, C.; Institut für Physikalische Chemie; Universität Wien; Center for Computational Materials Science; Liechtensteinstrasse 22A A-1090 Vienna, Austria
Import aus Scopus: 2-s2.0-33749233541
22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter)
22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter)
09.02.2010: Datenanforderung UNIVIS-DATEN-DAT.RA-2 (Import Sachbearbeiter)
PY - 2005
Y1 - 2005
N2 - The ground state properties of MnO are investigated using the plane wave based projector augmented wave technique and the so-called "parameter- free" hybrid functional approach PBE0 for the approximation of the exchange-correlation energy and potential. The insulating, antiferromagnetically ordered and rhombohedrally distorted B1 structure is found to be the most stable phase of MnO, consistent with experiment. The band gap of 4.02 eV, spin magnetic moment of 4.52?B, optimized lattice parameter a=4.40, rhombohedral distortion angle ?=0.880, density of states, and magnetic properties are all in good agreement with experiment. Results obtained from standard methods such as generalized gradient approximation (GGA), GGA+U and periodic Hartee-Fock are also reported for comparative purposes. In line with previous studies, our results suggest that the applied hybrid functional method PBE0, which combines 25% of the exact exchange with a generalized-gradient approximation, corrects the deficiency of semilocal density functionals and provides an accurate quantitative description of the structural, electronic, and magnetic properties of MnO without any adjustable parameter. Œ 2005 The American Physical Society.
AB - The ground state properties of MnO are investigated using the plane wave based projector augmented wave technique and the so-called "parameter- free" hybrid functional approach PBE0 for the approximation of the exchange-correlation energy and potential. The insulating, antiferromagnetically ordered and rhombohedrally distorted B1 structure is found to be the most stable phase of MnO, consistent with experiment. The band gap of 4.02 eV, spin magnetic moment of 4.52?B, optimized lattice parameter a=4.40, rhombohedral distortion angle ?=0.880, density of states, and magnetic properties are all in good agreement with experiment. Results obtained from standard methods such as generalized gradient approximation (GGA), GGA+U and periodic Hartee-Fock are also reported for comparative purposes. In line with previous studies, our results suggest that the applied hybrid functional method PBE0, which combines 25% of the exact exchange with a generalized-gradient approximation, corrects the deficiency of semilocal density functionals and provides an accurate quantitative description of the structural, electronic, and magnetic properties of MnO without any adjustable parameter. Œ 2005 The American Physical Society.
U2 - 10.1103/PhysRevB.72.045132
DO - 10.1103/PhysRevB.72.045132
M3 - Article
SN - 1098-0121
VL - 72
JO - Physical Review B
JF - Physical Review B
IS - 4
M1 - 045132
ER -