Published March 2007
| Version v1
Journal article
First-principles calculations of the exchange coupling constants in La2CuO4
Creators
- 1. School of Mathematics and Physics, China University of Geosciences, Wuhan 430074 (China)
Description
The exchanging coupling mechanism for La2CuO4 has been studied by employing unrestricted Hartree-Fock (UHF) and configuration interaction method. The coupling constant J was calculated by using copper cluster models. It is shown that exchange interactions between the dx2-y2 orbitals play a very important role in the exchange coupling of La2CuO4 and O to dx2-y2 excitations have secondary important in the La2CuO4 ground state. The coupling constant calculated in this work was in good agreement with the experimental value
Additional details
Identifiers
- DOI
- 10.1016/j.jmmm.2006.10.164;
- PII
- S0304-8853(06)01348-5;
Publishing Information
- Journal Title
- Journal of Magnetism and Magnetic Materials
- Journal Volume
- 310
- Journal Issue
- 2
- Journal Page Range
- p. e264-e265
- ISSN
- 0304-8853
- CODEN
- JMMMDC
Conference
- Title
- 17. international conference on magnetism
- Dates
- 20-25 Aug 2006
- Place
- Kyoto (Japan)
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 39027120
- Subject category
- S36: MATERIALS SCIENCE;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- CLUSTER MODEL; CONFIGURATION INTERACTION; COUPLING; COUPLING CONSTANTS; CUPRATES; EXCHANGE INTERACTIONS; EXCITATION; GROUND STATES; HARTREE-FOCK METHOD; LANTHANUM COMPOUNDS
- Descriptors DEC
- APPROXIMATIONS; CALCULATION METHODS; COPPER COMPOUNDS; ENERGY LEVELS; ENERGY-LEVEL TRANSITIONS; INTERACTIONS; MATHEMATICAL MODELS; NUCLEAR MODELS; OXYGEN COMPOUNDS; RARE EARTH COMPOUNDS; TRANSITION ELEMENT COMPOUNDS
Optional Information
- Copyright
- Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.