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Ab initio study of PrAg intermetallic compound
- Publication Year :
- 2011
- Publisher :
- ELSEVIER SCIENCE BV, 2011.
-
Abstract
- WOS: 000287047500017<br />In this work, a first-principles study on PrAg compound using the density functional theory implemented in the projector-augmented wave (PAW) method in the CsCl (B2) crystal structure has been performed. Based on the optimized structural parameter, which is in good agreement with experimental data, the electronic structure, elastic, thermodynamics and vibrational properties have been investigated. The temperature and pressure variations of volume, bulk modulus, thermal expansion coefficient, heat capacities, and Debye temperatures in wide pressure (0-30 GPa) and temperature ranges have also been predicted. (C) 2010 Elsevier B.V. All rights reserved.<br />Gazi University [05/2009-55]<br />This work was supported by Gazi University Research-Project Unit under Project no. 05/2009-55.
- Subjects :
- Bulk modulus
Materials science
Condensed matter physics
Ab initio
Intermetallic
PrAg
Mechanical properties
Condensed Matter Physics
Thermal expansion
Electronic band structure
Electronic, Optical and Magnetic Materials
Thermodynamic properties
symbols.namesake
Ab initio quantum chemistry methods
symbols
Phonons
Density functional theory
Electrical and Electronic Engineering
Debye model
Debye
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....0b3fb8da8ef62ea8c4b1e5411802d5b0