Published September 1, 2010 | Version v1
Journal article Metadata-only

Effective Coulomb interaction in LaMnO3

Creators

  • 1. Shanghai Key Laboratory of Contemporary Optics System, University of Shanghai for Science and Technology, Shanghai 200093 (China)
  • 2. College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China)
  • 3. School of Optical-Electrical and Computer Engineering, University of Shanghai for Science and Technology, Shanghai 200093 (China)

Description

Electronic structures of perovskite oxides LaMnO3 were studied using the density functional methods. Our calculations indicated that although the effects of Jahn-Teller distortion play a main role in getting the correct ground state, a reasonable strong electron correlation correction is necessary for obtaining the exact band structure and 3.5 eV is a good choice for the on-site Coulomb parameter U.

Availability note (English)

Available from http://dx.doi.org/10.1016/j.physb.2010.05.072

Additional details

Identifiers

DOI
10.1016/j.physb.2010.05.072;
PII
S0921-4526(10)00578-8;

Publishing Information

Journal Title
Physica. B, Condensed Matter
Journal Volume
405
Journal Issue
17
Journal Page Range
p. 3714-3716
ISSN
0921-4526
CODEN
PHYBE3

INIS

Country of Publication
Netherlands
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
41132690
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
DENSITY FUNCTIONAL METHOD; ELECTRON CORRELATION; ELECTRONIC STRUCTURE; GROUND STATES; INTERACTIONS; JAHN-TELLER EFFECT; LANTHANUM COMPOUNDS; MANGANATES; OXIDES; PEROVSKITE; SIMULATION
Descriptors DEC
CALCULATION METHODS; CHALCOGENIDES; CORRELATIONS; ENERGY LEVELS; MANGANESE COMPOUNDS; MINERALS; OXIDE MINERALS; OXYGEN COMPOUNDS; PEROVSKITES; RARE EARTH COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS

Optional Information

Copyright
Copyright (c) 2010 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.