A first-principles study on the phase stability and physical properties of a B-site ordered Nd2CrFeO6 double perovskite

Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd2CrFeO6 have been reported. Initially, the ground state of the parent single perovskites NdCrO3 and NdFeO3 has been studied to determine the relevant H...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2022-01, Vol.24 (3), p.1569-1579
Hauptverfasser:	Bhuyan, M D I, Hossain, Rana, Ferdous Ara, Basith, M A
Format:	Artikel
Sprache:	eng
Schlagworte:	Antiferromagnetism Dynamic stability Electronic structure Energy gap First principles Magnetic moments Magnetic properties Perovskites Phase stability Physical properties Pressure Spin-orbit interactions Stability analysis Structural stability
Online-Zugang:	Volltext
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