|
|||||
|
|
Electronic Structure and Thermodynamic Properties of the Cubic Antiperovskite Compound InNCe_{3} via First-Principles Calculations |
|
| Authors: | N. Bettahar D. Nasri S. Benalia M. Merabet B. Abidri N. Benkhettou R. Khenata D. Rached M. Rabah |
| Affiliation: | 1. Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès, 22000, Sidi Bel-Abbès, Algeria 2. Département de Génie Electrique, Faculté des Sciences et Sciences de l’Ingénieur, Université Ibn-Khaldoun de Tiaret, Zaaroura BP No. 78, 14000, Tiaret, Algeria 3. Laboratoire de Microphysique et de Nanophysique (LaMiN), ENSET-Oran, BP 1523, EL M’Naouer, Oran, 31000, Algeria 4. Institut de sciences et de technologies, Centre universitaire de Tissemsilt, Tissemsilt, Algeria 5. Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière (LPQ3M), Université de Mascara, 29000, Mascara, Algeria 6. Département de Physique, Faculté des Sciences, Université Djillali Liabès, Sidi-Bel-Abbés, 22000, Algéria |
| Abstract: | Elastic, thermodynamic, electronic, and magnetic properties in the cubic antiperovskite InNCe $_{3}$ 3 compound are derived from the full-potential linear muffin-tin orbital method. From the computed elastic constants, theoretical values of Young’s modulus, the shear modulus, Poisson’s ratio, Lamé’s coefficients, sound velocities, and the Debye temperature are evaluated. Analysis of the ratio between the bulk modulus and the shear modulus shows that InNCe $_{3}$ 3 is brittle in nature. The variations of elastic constants with pressure indicate that this compound possesses higher mechanical stability in the pressure range from 0 to 40 GPa. The electronic and magnetic properties of this compound are calculated by adding the Coulomb interaction $U$ U to improve the results. |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ | |