Published January 2007
| Version v1
Journal article
Electronic structure of rutile metal dioxides with partially filled d band investigated by LSDA+U method
Creators
- 1. State Key Lab of Modern Acoustics, Nanjing University, Nanjing 210093 (China)
Description
The LSDA+U method (where LSDA is local-spin-density approximation) has been applied to the calculations of the electronic structures for rutile-type metal dioxides XO2 (X=Ti, Cr and Ru). The calculated results give an appropriate description for the electronic structures of XO2, which account for the insulating nature for TiO2, the half-metallic nature for CrO2 and the metallic nature for RuO2. We further compare our calculations with the photoemission experimental results
Additional details
Identifiers
- DOI
- 10.1016/j.jlumin.2006.01.153;
- PII
- S0022-2313(06)00156-6;
Publishing Information
- Journal Title
- Journal of Luminescence
- Journal Volume
- 122-123
- Journal Page Range
- p. 155-157
- ISSN
- 0022-2313
- CODEN
- JLUMA8
Conference
- Title
- 2005 international conference on luminescence and optical spectroscopy of condensed matter
- Acronym
- ICL'05
- Dates
- 25-29 Jul 2005
- Place
- Beijing (China)
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 38034806
- Subject category
- S36: MATERIALS SCIENCE;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- CHROMIUM OXIDES; ELECTRONIC STRUCTURE; METALS; PHOTOEMISSION; RUTHENIUM OXIDES; RUTILE; TITANIUM OXIDES
- Descriptors DEC
- CHALCOGENIDES; CHROMIUM COMPOUNDS; ELEMENTS; EMISSION; MATERIALS; MINERALS; OXIDE MINERALS; OXIDES; OXYGEN COMPOUNDS; RADIOACTIVE MATERIALS; RADIOACTIVE MINERALS; REFRACTORY METAL COMPOUNDS; RUTHENIUM COMPOUNDS; SECONDARY EMISSION; TITANIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS
Optional Information
- Copyright
- Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.