Published November 15, 2009
| Version v1
Journal article
Effect of correlation on energy of solids
Creators
- 1. Department of Physics, Agra College, Dr. B.R. Ambedkar University, Agra (India)
- 2. Department of Physics, Eritrea Institute of Technology, Asmara University, Asmara (Eritrea)
- 3. Department of Applied Sciences, Faculty of Engineering and Technology, R.B.S. College, Bichpuri, Agra, (U.P. Technical University, Lucknow) (India)
Description
In the present paper we make an attempt to model the lattice energy with the lattice constants through the first-principles calculations. This formalism is designed particularly for application with the self-consistent pseudopotential (PP) method within the density functional (DF) framework and includes exchange and correlation effects. Applying the above formalism we have calculated the lattice energy and correlation energy for a number of solids belonging to groups I-VII and II-VI of the periodic table. The convergence of our results is in the favour of used PP. These results will be helpful in determining various structural and elastic properties of these solids and in the generation of equation of state.
Availability note (English)
Available from http://dx.doi.org/10.1016/j.physb.2009.07.114Additional details
Identifiers
- DOI
- 10.1016/j.physb.2009.07.114;
- PII
- S0921-4526(09)00634-6;
Publishing Information
- Journal Title
- Physica. B, Condensed Matter
- Journal Volume
- 404
- Journal Issue
- 21
- Journal Page Range
- p. 3877-3879
- ISSN
- 0921-4526
- CODEN
- PHYBE3
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 41086043
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Descriptors DEI
- CRYSTAL LATTICES; DENSITY FUNCTIONAL METHOD; ELASTICITY; ELECTRON CORRELATION; EQUATIONS OF STATE; LATTICE PARAMETERS; PERIODIC SYSTEM; POTENTIALS; SEMICONDUCTOR MATERIALS; SIMULATION; SOLIDS
- Descriptors DEC
- CALCULATION METHODS; CORRELATIONS; CRYSTAL STRUCTURE; EQUATIONS; MATERIALS; MECHANICAL PROPERTIES; VARIATIONAL METHODS
Optional Information
- Copyright
- Copyright (c) 2009 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.