A DFT study of structural, magnetic, elastic and optoelectronic properties of lanthanide based XAlO3 (X=Nd, Gd) compounds
Full potential linearized augmented plan wave (FP-LAPW) method based on density functional theory (DFT) is employed to investigate the structural, optoelectronic, elastic and magnetic properties of cubic XAlO3 (X = Nd, Gd) perovskites. The optimized unit cells have been used to expose the thermodyna...
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doaj-44d8bfcedf6a49df8c4f224875b162222021-01-02T05:12:29ZengElsevierJournal of Materials Research and Technology2238-78542020-11-01961648816496A DFT study of structural, magnetic, elastic and optoelectronic properties of lanthanide based XAlO3 (X=Nd, Gd) compoundsMehwish K. Butt0Muhammad Yaseen1Ijaz A. Bhatti2Javed Iqbal3 Misbah4Adil Murtaza5Munawar Iqbal6Murefah mana AL-Anazy7M.H. Alhossainy8A. Laref9Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture, Faisalabad, 38040, PakistanSpin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture, Faisalabad, 38040, Pakistan; Corresponding author.Department of Chemistry, University of Agriculture, Faisalabad, 38040, PakistanDepartment of Chemistry, University of Agriculture, Faisalabad, 38040, PakistanDepartment of Chemistry, University of Agriculture, Faisalabad, 38040, PakistanSchool of Physics, MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, State Key Laboratory for Mechanical Behaviour of Materials, Xi'an Jiaotong University, Xi'an, 710049, ChinaDepartment of Chemistry, The University of Lahore, Lahore, 53700, PakistanDepartment of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, 11671, Riyadh, Saudi Arabia; Corresponding author.Department of Physics, Faculty of Science, Taibah University, Medina, Saudi ArabiaDepartment of Physics and Astronomy, College of Science, King Saud University, Riyadh, 11451, Saudi ArabiaFull potential linearized augmented plan wave (FP-LAPW) method based on density functional theory (DFT) is employed to investigate the structural, optoelectronic, elastic and magnetic properties of cubic XAlO3 (X = Nd, Gd) perovskites. The optimized unit cells have been used to expose the thermodynamic stability in the ferromagnetic ground state, which is further verified in terms of enthalpy of formation (ΔHf) and cohesive energy. The spin polarized band structure and density of states illustrate that NdAlO3 perovskite has a half metallic character, and GdAlO3 has a semiconductor nature. The bulk modulus, elastic constants, Poisson's ratio, shear modulus, anisotropy and Young's modulus are also determined. The calculated magnetic moments of cubic NdAlO3 and GdAlO3are 3 μB and 7 μB, respectively and the magnetization is largely originated from Nd and Gd atoms. Furthermore, the optical parameters like reflectivity, optical conductivity, dielectric constants, absorption coefficient and refractive index are also investigated. The results suggest that these compounds could be promising materials for spintronic and optoelectronic devices.http://www.sciencedirect.com/science/article/pii/S2238785420320214DFTElectronic propertiesHalf-metallic ferromagnetismElastic propertiesOptical parameters |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Mehwish K. Butt Muhammad Yaseen Ijaz A. Bhatti Javed Iqbal Misbah Adil Murtaza Munawar Iqbal Murefah mana AL-Anazy M.H. Alhossainy A. Laref |
spellingShingle |
Mehwish K. Butt Muhammad Yaseen Ijaz A. Bhatti Javed Iqbal Misbah Adil Murtaza Munawar Iqbal Murefah mana AL-Anazy M.H. Alhossainy A. Laref A DFT study of structural, magnetic, elastic and optoelectronic properties of lanthanide based XAlO3 (X=Nd, Gd) compounds Journal of Materials Research and Technology DFT Electronic properties Half-metallic ferromagnetism Elastic properties Optical parameters |
author_facet |
Mehwish K. Butt Muhammad Yaseen Ijaz A. Bhatti Javed Iqbal Misbah Adil Murtaza Munawar Iqbal Murefah mana AL-Anazy M.H. Alhossainy A. Laref |
author_sort |
Mehwish K. Butt |
title |
A DFT study of structural, magnetic, elastic and optoelectronic properties of lanthanide based XAlO3 (X=Nd, Gd) compounds |
title_short |
A DFT study of structural, magnetic, elastic and optoelectronic properties of lanthanide based XAlO3 (X=Nd, Gd) compounds |
title_full |
A DFT study of structural, magnetic, elastic and optoelectronic properties of lanthanide based XAlO3 (X=Nd, Gd) compounds |
title_fullStr |
A DFT study of structural, magnetic, elastic and optoelectronic properties of lanthanide based XAlO3 (X=Nd, Gd) compounds |
title_full_unstemmed |
A DFT study of structural, magnetic, elastic and optoelectronic properties of lanthanide based XAlO3 (X=Nd, Gd) compounds |
title_sort |
dft study of structural, magnetic, elastic and optoelectronic properties of lanthanide based xalo3 (x=nd, gd) compounds |
publisher |
Elsevier |
series |
Journal of Materials Research and Technology |
issn |
2238-7854 |
publishDate |
2020-11-01 |
description |
Full potential linearized augmented plan wave (FP-LAPW) method based on density functional theory (DFT) is employed to investigate the structural, optoelectronic, elastic and magnetic properties of cubic XAlO3 (X = Nd, Gd) perovskites. The optimized unit cells have been used to expose the thermodynamic stability in the ferromagnetic ground state, which is further verified in terms of enthalpy of formation (ΔHf) and cohesive energy. The spin polarized band structure and density of states illustrate that NdAlO3 perovskite has a half metallic character, and GdAlO3 has a semiconductor nature. The bulk modulus, elastic constants, Poisson's ratio, shear modulus, anisotropy and Young's modulus are also determined. The calculated magnetic moments of cubic NdAlO3 and GdAlO3are 3 μB and 7 μB, respectively and the magnetization is largely originated from Nd and Gd atoms. Furthermore, the optical parameters like reflectivity, optical conductivity, dielectric constants, absorption coefficient and refractive index are also investigated. The results suggest that these compounds could be promising materials for spintronic and optoelectronic devices. |
topic |
DFT Electronic properties Half-metallic ferromagnetism Elastic properties Optical parameters |
url |
http://www.sciencedirect.com/science/article/pii/S2238785420320214 |
work_keys_str_mv |
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