Published March 1, 2012
| Version v1
Journal article
Study on Mn-doped SrTiO3 with first principle calculation
- 1. College of Science, University of Shanghai for Science and Technology, 516 Jun Gong Road, Shanghai 200093 (China)
- 2. Key Laboratory of Materials for High Power Laser, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800 (China)
Description
The defect formation energies and electronic structures of Mn doped strontium titanate have been studied using CRYSTAL-09 code. The defect formation energies for MnSr and MnTi, under different chemical potential conditions, have been obtained to determine the way Mn prefers to occupy in the Mn doped SrTiO3 crystal. From the electronic structures of Mn doped SrTiO3, it is shown that MnSr cannot change the band gap of SrTiO3. However, MnTi can effectively reduce the band gap of SrTiO3 and improve the photocatalysis.
Availability note (English)
Available from http://dx.doi.org/10.1016/j.physb.2011.12.020Additional details
Identifiers
- DOI
- 10.1016/j.physb.2011.12.020;
- PII
- S0921-4526(11)01213-0;
Publishing Information
- Journal Title
- Physica. B, Condensed Matter
- Journal Volume
- 407
- Journal Issue
- 5
- Journal Page Range
- p. 844-848
- ISSN
- 0921-4526
- CODEN
- PHYBE3
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 43098186
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Descriptors DEI
- COMPUTERIZED SIMULATION; CRYSTAL DEFECTS; DOPED MATERIALS; ELECTRONIC STRUCTURE; FORMATION HEAT; MANGANESE ADDITIONS; STRONTIUM; STRONTIUM TITANATES
- Descriptors DEC
- ALKALINE EARTH METAL COMPOUNDS; ALKALINE EARTH METALS; ALLOYS; CRYSTAL STRUCTURE; ELEMENTS; ENTHALPY; MANGANESE ALLOYS; MATERIALS; METALS; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; REACTION HEAT; SIMULATION; STRONTIUM COMPOUNDS; THERMODYNAMIC PROPERTIES; TITANATES; TITANIUM COMPOUNDS; TRANSITION ELEMENT ALLOYS; TRANSITION ELEMENT COMPOUNDS
Optional Information
- Copyright
- Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.