作者
Mehwish Robail, NA Noor, M Waqas Iqbal, Hamid Ullah, Asif Mahmood, MA Naeem, Young-Han Shin
发表日期
2022/1/15
期刊
Ceramics International
卷号
48
期号
2
页码范围
2385-2393
出版商
Elsevier
简介
Full potential LAPW + lo method is used for exploring electronic, structural and thermoelectric properties for MgNd2X4 (X = S, Se) spinels that are found to show ferromagnetic-semiconductor behaviour in the spinel structure. The investigated negative value of formation energy and positive value of phonon spectra computed using PBEsol GGA indicates the energetic and dynamical stability of the studied cubic ferromagnetic-semiconductors. We have used TB-mBJ potential functional for electronic and magnetic properties, which lead to a reliable account of electronic structure, demonstrating band occupancy in the spinels along with a clear explanation of density of states. The stability of ferromagnetic state in the studied materials is because of the exchange splitting of Nd cations based on p-d hybridization which is in accordance with the results obtained for electronic band structure and density of states. The …
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