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High-temperature and high-pressure physical properties of CuI with zinc-blende phase by a systematic ab initio investigation
- Source :
- Optik. 155:17-25
- Publication Year :
- 2018
- Publisher :
- Elsevier BV, 2018.
-
Abstract
- A systematic ab initio investigation has been performed to determine the elastic stability, the structural and finite-temperature thermodynamic properties of copper iodide (CuI) in the zinc-blende phase under pressure. All calculations are carried out based on the pseudopotential density functional method, in which we employ the generalized gradient approximation of the revised Perdew-Burke-Ernzerhof form and local density approximation of Ceperly and Adler parameterized by Perdew and Zunger together with plane-wave basis sets for expanding the periodic electron density. The obtained normalized volume dependence of the pressure and the equation-of-state parameters including equilibrium volume, isothermal bulk modulus and its pressure derivatives are in excellent agreement with the experimental data and other theoretical results. The elastic constants are calculated and the investigation of the mechanical stability from the elastic constants under pressure indicates that the zinc-blende CuI is stable up to 10 GPa. Through the careful evaluation with the quasi-harmonic Debye model in which the phononic effects are considered, a complete set of thermodynamic data up to 800 K, including the bulk modulus, volume thermal expansion coefficient, heat capacity, entropy, Debye temperature, and Gruneisen parameter of CuI with zinc-blende structure is achieved. This set of data is considered as the useful information to understand the high-temperature and high-pressure properties of CuI.
- Subjects :
- Bulk modulus
Materials science
Ab initio
Thermodynamics
02 engineering and technology
Grüneisen parameter
021001 nanoscience & nanotechnology
01 natural sciences
Heat capacity
Atomic and Molecular Physics, and Optics
Electronic, Optical and Magnetic Materials
Pseudopotential
symbols.namesake
Ab initio quantum chemistry methods
0103 physical sciences
symbols
Physical chemistry
Electrical and Electronic Engineering
Local-density approximation
010306 general physics
0210 nano-technology
Debye model
Subjects
Details
- ISSN :
- 00304026
- Volume :
- 155
- Database :
- OpenAIRE
- Journal :
- Optik
- Accession number :
- edsair.doi...........d298008f651c2e15d23d137ff5ee2c43
- Full Text :
- https://doi.org/10.1016/j.ijleo.2017.11.006