Structural, electronic, magnetic, and optical properties of MFe2O4 (M = Ni, Fe, Co) spinel ferrites: A density functional theory study

被引:17
作者
Munawar, Hafiza Benish [1 ]
Hussain, Abid [1 ]
Gouadria, Soumaya [2 ]
Noreen, Shahzadi [1 ]
Bibi, Nazia [1 ]
Tariq, Amna [1 ]
Tahir, Muhammad Bilal [1 ]
Rehman, Jalil Ur [1 ]
Arshad, Saira [1 ]
Ali, H. Elhosiny [3 ,4 ]
机构
[1] Khawaja Fareed Univ Engn & Informat Technol, Inst Phys, Rahim Yar Khan 64200, Pakistan
[2] Princess Nourah Bint Abdulrahman Univ, Coll Sci, Dept Phys, Riyadh 11671, Saudi Arabia
[3] King Khalid Univ, Res Ctr Adv Mat Sci, Abha 61413, Saudi Arabia
[4] Zagazig Univ, Fac Sci, Phys Dept, Zagazig, Egypt
关键词
density functional theory; electronic properties; LDA plus U; spinel ferrites; structural properties; NIFE2O4; NANOPARTICLES; AB-INITIO; ROOM-TEMPERATURE; NICKEL FERRITE; THIN-FILMS; NANOSTRUCTURES; ENHANCEMENT; HYDROGEN;
D O I
10.1002/qua.27124
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The structural, electronic, magnetic, and optical properties of MFe2O4 (M = Ni, Fe, Co) ferrites were investigated by employing Cambridge Serial Total Energy Package code using density functional theory. LDA+U was used to investigate the structural, electronic, magnetic, and optical properties of MFe2O4 (M = Ni, Fe, Co) ferrites at different pressures 0, 5, 10, 15, and 20 GPa. The simulated X-ray diffraction (XRD) pattern of MFe2O4 (M = Ni, Fe, Co) ferrites was investigated and the computed lattice parameters decreased 8.62-8.32, 8.68-8.35, and 8.567-8.267 angstrom at 0-20 GPa, respectively. XRD revealed that the unit cell's volumes (640.50-575.93, 653.97-582.182, 627.22-563.550), X-ray densities (4.86-5.40, 4.70-5.28, 3.97-4.43), and interatomic distance (2.6099-2.5180, 2.6221-2.4260, 2.5831-2.4928) of MFe2O4 (M = Ni, Fe, Co) ferrites were also decreased with the increasing pressure 0-20 GPa, respectively. The LDA+U calculations predicted that the NiFe2O4, Fe3O4, and CoFe2O4 ferrite followed the properties of a semiconductor exhibiting a direct band gap of 1.2, 1.13, and 0.710 eV at 0 GPa which were decreased to 0.846, 0.710, and 0.461 eV at 20 GPa, respectively. The computed density of states revealed that MFe2O4 (M = Ni, Fe, Co) ferrites exhibited good spin polarization behavior, and Ni-O, Fe-O, and Co-O bonds were covalent. The Mullikens investigated the ted decrease in bong length of MFe2O4 (M = Ni, Fe, Co) ferrites versus 0-20 GPa as well as according to Hirschfeld analysis the magnetic moment (3.348-3.335, 4.12-4.10, 3.737-3.735) and saturation magnetization (79.06-78.7, 99.33-98.9, 88.93-88.352) of MFe2O4 (M = Ni, Fe, Co) ferrites were decreased with increased pressure 0-20 GPa, respectively. The reflectivity and absorption specialize in visible and ultraviolet regions showing their stability for optoelectronics, photocatalysis, and solar cell applications.
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页数:17
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