| Autor: |
Samia, Laroussi, Belkharroubi, Fadila, Ibrahim, Ameri, Lamia, Blaha Farah, Saim, Asma, Maizia, Ahmed, Mohammed, Ameri, Al-Douri, Y. |
| Zdroj: |
Emergent Materials; April 2022, Vol. 5 Issue: 2 p537-551, 15p |
| Abstrakt: |
A study on the structural, elastic, electronic, and magnetic properties of full-Heusler X2LuSb (X= Mn and Ir) compounds by using the first principle calculations within generalized gradient approximation Perdew, Burke, and Ernzerhof GGA-PBE for electron exchange and correlation is reported. The GGA + U approximation is utilised to determine the effect of the Hubbard correction on the magnetic and electronic properties. According to the results obtained for the structural properties, our compounds are stable in the regular structure and ferromagnetic states. The elastic properties have shown the conformity of elastic constants with the stability criteria and the ductile nature of the compounds. This mechanical stability is preserved over the interval, 0–50 GPa. The using of GGA and GGA + U approximations has shown the effect of Hubbard correction applied to the two atoms Mn and Ir on the variation of their magnetic moment. |
| Databáze: |
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