First principles calculation to investigate the effect of Mn substitution on Cu site in CeCu3- x Mn x V4O12 (x = 0, 1, 2 and 3) system

F F Alharbi; Shahid Mehmood; Zahid Ali; Salma Aman; Rabia Yasmin Khosa; Vladimir G Kostishyn; Sergei V Trukhanov; M I Sayyed; Daria I Tishkevich; Alex V Trukhanov

doi:10.1039/d3ra00263b

First principles calculation to investigate the effect of Mn substitution on Cu site in CeCu_{3- x} Mn _x V₄O₁₂ (x = 0, 1, 2 and 3) system

RSC Adv. 2023 Apr 26;13(19):12973-12981. doi: 10.1039/d3ra00263b. eCollection 2023 Apr 24.

Authors

F F Alharbi¹, Shahid Mehmood², Zahid Ali², Salma Aman³, Rabia Yasmin Khosa⁴, Vladimir G Kostishyn⁵, Sergei V Trukhanov^{5

6}, M I Sayyed⁷, Daria I Tishkevich⁶, Alex V Trukhanov^{5

6}

Affiliations

¹ Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University P. O. Box 84428 Riyadh 11671 Saudi Arabia.
² Center for Computational Materials Science, Department of Physics, University of Malakand Chakdara Dir (Lower) 18800 Pakistan.
³ Institute of Physics, Khwaja Fareed University of Engineering and Information Technology Abu Dhabi Road Rahim Yar Khan - 64200 Pakistan salma.physics.kfu@gmail.com.
⁴ University of Education, Lahore, Dera Ghazi Khan Campus D. G. Khan 32200 Pakistan.
⁵ Smart Sensors Laboratory, Department of Electronic Materials Technology, National University of Science and Technology MISiS 119049 Moscow Russia.
⁶ Laboratory of Magnetic Films Physics, Scientific-Practical Materials Research Centre of National Academy of Sciences of Belarus 220072 Minsk Belarus.
⁷ Department of Physics, Faculty of Science, Isra University 1162 Amman Jordan.

Abstract

Structural, electronic, elastic and magnetic properties of CeCu_3-x Mn _x V₄O₁₂ (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 reported results and are increasing with the Mn substitution due to their greater atomic radii as compare to Cu atom. Both the cohesive energy and the enthalpy show that CeCu₃V₄O₁₂ is the most thermodynamically stable among these compounds. When Mn is replaced by Cu in these compounds, not only it become semi-metals, but the host compound also changes from non-magnetic to anti-ferromagnetic and their electrical resistance provides further credence to their electronic behavior. Mechanical stability, anisotropy, and ductility are all demonstrated through the elastic characteristics of these compounds. Due to anti-ferromagnetic ductile nature of the Mn base compounds, it is expected that the compounds in the system may use for spintronic application and in magnetic cloaking devices.