The structural, elastic, electronic, and optical properties of the rhombohedral La2NiMnO6 double perovskite compound at different temperatures
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Tarih
2024
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
This study investigates the structural, mechanical, electronic, and optical properties of the rhombohedral La2NiMnO6 (LNMO) perovskite compound at different temperatures using density functional theory. The calculation employed the spin-polarized generalized gradient approximation (GGA). The calculated lattice parameter values agree (less than 1.2 % difference) with experimental values. We determined the mechanical properties using elastic constants calculated from the stress-strain relationship. The elastic constants obtained satisfy the Born stability criteria for the rhombohedral structure. Electronic band structure calculations revealed that LNMO exhibits the suitable narrow band gap semiconductor character in the spin-polarized state. Finally, the real and imaginary parts of the dielectric function and other optical functions along the x and z directions are calculated and interpreted.
Açıklama
Anahtar Kelimeler
B. Ab initio calculation, D. Mechanical properties, D. Electronic structure, D. Optical properties
Kaynak
Computational Condensed Matter
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
41
