Structural,elastic and electronic properties of XNCa3 (X = Ge,Sn and Pb) compounds |
| |
| Authors: | K. Haddadi A. Bouhemadou L. Louail Y. Medkour |
| |
| Affiliation: | 1. New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic;2. Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, Malaysia;1. Institute of Physics, Faculty of Natural Science and Mathematics, Arhimedova 3, 1000 Skopje, Macedonia;2. Institute of Chemistry, Faculty of Natural Science and Mathematics, Sts. Cyril and Methodius University, POB 162, Arhimedova 5, 1000 Skopje, Macedonia;1. Materials Modeling Lab, Department of Physics, Hazara University, Mansehra, Pakistan;2. Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan;3. LPQ3M Laboratory, Institute of Science and Technology, University of Mascara, Algeria;4. New Technologies - Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic;5. Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, Malaysia;6. Institut für Physik & IMN MacroNano® (ZIK), Technische Universität Ilmenau, Prof. Schmidt-Str. 26, Ilmenau 98693, Germany;7. Department of Physics and Astronomy, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;1. Department of Chemistry, Women University Swabi, Swabi, KP, Pakistan;2. Materials Modelling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan;3. Department of Physics, University of Peshawar, KP, Pakistan;4. Faculty of Engineering and Applied Sciences, Department of Physics, Riphah International University Islamabad, Pakistan;5. Department of Physics, University of Sargodha, Sargodha, Punjab, Pakistan;6. Advanced Functional Materials & Optoelectronics Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia;7. Department of Physics, Faculty of Basic and Applied Sciences, International Islamic university, H-10, Islamabad, Pakistan;8. New Technologies e Research Center, University of West Bohemia, Univerzitni 8, 306 14, Pilsen, Czech Republic |
| |
| Abstract: | Using ab initio calculations, we have studied the structural, elastic and electronic properties of XNCa3, with X=Ge, Sn and Pb. Geometrical optimization of the unit cell are in agreement with the available experimental data. The band structures show that all studied materials are electrical conductors. The analysis of the site and momentum projected densities, charge transfer and total valence charge density shows that the chemical bonding in XNCa3 compounds is of covalent–ionic nature with the presence of metallic character. The elastic constants and their pressure dependence are calculated using the static finite strain technique. We derived the bulk, shear and Young’s moduli for ideal polycrystalline XNCa3 aggregates. By analysing the ratio between the bulk and shear moduli, we conclude that XNCa3 compounds are brittle in nature. We estimated the Debye temperature of XNCa3 from the average sound velocity. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
