First principles calculation to investigate the effect of Mn substitution on Cu site in CeCu3−xMnxV4O12 (x = 0, 1, 2 and 3) system

Structural, electronic, elastic and magnetic properties of CeCu3−xMnxV4O12 (x = 0, 1, 2 and 3) system have been carried out through DFT using GGA, GGA+U and HF potential. The investigation of structural optimization reveals that lattice parameters of the understudy system is reliable with the report...

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Veröffentlicht in:	RSC advances 2023-04, Vol.13 (19), p.12973-12981
Hauptverfasser:	Alharbi, F F, Mehmood, Shahid, Ali, Zahid, Aman, Salma, Rabia Yasmin Khosa, Kostishyn, Vladimir G, Trukhanov, Sergei V, Sayyed, M I, Tishkevich, Daria I, Trukhanov, Alex V
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic radius Chemistry Copper Elastic anisotropy Elastic properties Enthalpy Ferromagnetism First principles Lattice parameters Magnetic properties Manganese Materials substitution Optimization Stealth technology
Online-Zugang:	Volltext
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