Published March 1976
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Electronic structure and optical absorption bands of the U center in alkaline earth fluorides calculated by the SCF-MSXα method
- 1. Pontificia Universidade Catolica do Rio de Janeiro (Brazil). Instituto de Fisica
- 2. Minas Gerais Univ., Belo Horizonte (Brazil). Instituto de Ciencias Exatas
Description
The self-consistent-field multiple-scattering method in the Xα approximation is used to calculate the electronic structure and the optical transition energies of the U center in CaF2, SrF2 and BaF2. The very good agreement obtained between the experimental and theoretical results concerning the optical bands indicates that the scheme used is convenient to treat this type of defect
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Additional details
Publishing Information
- Imprint Pagination
- 32 p.
- Journal Issue
- no. 3
- Series
- Nota Cientifica.
- Report number
- PUC-TN--3/76
INIS
- Country of Publication
- Brazil
- Country of Input or Organization
- Brazil
- INIS RN
- 8329889
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- BAND THEORY; BARIUM FLUORIDES; CALCIUM FLUORIDES; COMPUTER CALCULATIONS; ELECTRONIC STRUCTURE; MUFFIN-TIN POTENTIAL; MULTIPLE SCATTERING; OPTICAL PROPERTIES; SELF-CONSISTENT FIELD; STRONTIUM FLUORIDES; U CENTERS
- Descriptors DEC
- ALKALINE EARTH METAL COMPOUNDS; BARIUM COMPOUNDS; CALCIUM COMPOUNDS; COLOR CENTERS; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; FLUORIDES; FLUORINE COMPOUNDS; HALIDES; HALOGEN COMPOUNDS; PHYSICAL PROPERTIES; POINT DEFECTS; SCATTERING; STRONTIUM COMPOUNDS; VACANCIES