| Autor: |
Bentounes, Jounayd, Abbad, Amal, Benstaali, Wissam, Bahnes, Kheira, Saidi, Noureddine |
| Předmět: |
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| Zdroj: |
East European Journal of Physics; 2024, Issue 4, p262-273, 12p |
| Abstrakt: |
Density functional theory is used to investigate the structural, electronic, thermodynamic and magnetic properties of the cubic antiperovskites InNNi3 and CdNNi3. Elastic and electronic properties were determined using generalized gradient approximation (GGA) and local spin density approximation (LSDA) approaches. The quasi-harmonic Debye model, using a set of total energy versus volume calculations is applied to study the thermal and vibrational effects. The results show that the two compounds are strong ductile and satisfy the Born-Huang criteria, so they are mechanically stable at normal conditions. Electronic properties show that the two compounds studied are metallic and non-magnetic. The thermal effect on the bulk modulus, heat capacity, thermal expansion and Debye temperature was predicted. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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