GGA and GGA+U calculations of the ground state of SrMnO3
Creators
- 1. Phoenix Communication College of Soochow University, Soochow University, Suzhou 215123 (China)
Description
A very recent experimental report suggests the ground state of SrMnO3 is orthorhombic with space group C2221. I perform spin-polarized generalized gradient approximation (GGA) calculations with/without on-site Coulomb interaction included (GGA+U) for this ground state of SrMnO3. In contrast to the latest theoretical report of cubic and hexagonal SrMnO3 where GGA method is considered to be able to reproduce the insulating behavior of SrMnO3, I find that for the orthorhombic SrMnO3, GGA method is not enough to reproduce its insulating behavior. When the on-site Coulomb interaction is included by means of GGA+U, the insulating character is recovered. The results show that correlation interaction plays an important role in the ground state of SrMnO3.
Availability note (English)
Available from http://dx.doi.org/10.1016/j.physb.2010.05.056Additional details
Identifiers
- DOI
- 10.1016/j.physb.2010.05.056;
- PII
- S0921-4526(10)00529-6;
Publishing Information
- Journal Title
- Physica. B, Condensed Matter
- Journal Volume
- 405
- Journal Issue
- 17
- Journal Page Range
- p. 3638-3641
- ISSN
- 0921-4526
- CODEN
- PHYBE3
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 41132676
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Descriptors DEI
- APPROXIMATIONS; COMPUTERIZED SIMULATION; CORRELATIONS; ELECTRONIC STRUCTURE; GROUND STATES; INTERACTIONS; MANGANATES; ORTHORHOMBIC LATTICES; SPACE GROUPS; SPIN ORIENTATION; STRONTIUM COMPOUNDS
- Descriptors DEC
- ALKALINE EARTH METAL COMPOUNDS; CALCULATION METHODS; CRYSTAL LATTICES; CRYSTAL STRUCTURE; ENERGY LEVELS; MANGANESE COMPOUNDS; ORIENTATION; OXYGEN COMPOUNDS; SIMULATION; SYMMETRY GROUPS; TRANSITION ELEMENT COMPOUNDS
Optional Information
- Copyright
- Copyright (c) 2010 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.