Structural,mechanical and electronic properties of sodium based fluoroperovskites NaXF3 (X=Mg,Zn) from first-principle calculations |
| |
| Affiliation: | 1. Laboratoire Physico-Chimie des Matériaux Avancés (LPCMA), Université Djilali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès, 22000-Algeria;2. Djillali Liabes University, Faculty of Exact Sciences, Department of Physics, PO Box 089, Sidi Bel Abbes, 22000-Algeria;3. Nanotechnology and Catalysis Research Center (NANOCAT), University of Malaya, 50603 Kuala Lumpur, Malaysia;4. Physics Department, Faculty of Science, University of Sidi-Bel-Abbes, 22000-Algeria;5. Materials Science Laboratory, School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452001, India;6. Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis, Malaysia;1. Physics Department, Rabigh College of Science and Arts, King Abdulaziz University, Jeddah, Saudi Arabia;2. Nottingham College, Faculty of Science, United Kingdom;1. Laboratoire de Modélisation et de Simulation en Sciences des Matériaux Département, Physique Université Djillali Liabès, Sidi Bel-Abbes, Algeria (LMSSM);2. Laboratory of Physical Chemistry of Advanced Materials (LPCMA), University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria;3. Physics Department, Faculty of Science, University of Sidi-Bel-Abbes, 22000, Algeria |
| |
| Abstract: | The structural stability, mechanical, electronic and thermodynamic properties of the cubic sodium based fluoro-perovskite NaXF3 (X=Mg, Zn) have been studied using density functional theory (DFT). The generalized gradient approximation of Perdew–Burke and Ernzerhof (GGA-PBE) is used for modeling exchange-correlation effects. In addition, the alternative form of the GGA proposed by Engel and Vosko (GGA-EV) is also used to improve the electronic band structure calculations. The results show that both compounds are stable in the cubic Pm3m structure. From Poisson׳s ratio, it is inferred that cubic anti-perovskite NaXF3 are ductile in nature and that bonding is predominantly of ionic in nature. The electronic band structure calculations and bonding properties show that anti-perovskites have an indirect energy band gap (M–Г) with a dominated ionic character. The thermal effects on thermal expansion coefficient, Debye temperature and Grüneisen parameter were predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The calculations are found to be in good agreement with other results. |
| |
| Keywords: | DFT Perovskites Elastic constants Electronic properties Thermal properties |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
