AB-initio studies on properties of strain-free and strained perovskitetype (ABO3) multiferroic materials / Muhamad Kamil Yaakob

AB-initio studies on properties of strain-free and strained perovskitetype (ABO3) multiferroic materials / Muhamad Kamil Yaakob

Multiferroic is one of the potential multifunctional materials for applications in novel based devices including magnetoelectric memory, spintronic and sensor. Efforts to develop more efficient multiferroic materials provide new opportunities and challenges in this field. Existing multiferroic mater...

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Main Author: Yaakob, Muhamad Kamil
Format: Thesis
Language:English
Published: 2015
Online Access:http://ir.uitm.edu.my/id/eprint/18327/
http://ir.uitm.edu.my/id/eprint/18327/2/ABS_MUHAMAD%20KAMIL%20YAAKOB%20TDRA%20VOL%208%20IGS%2015.pdf
id uitm-18327
recordtype eprints
spelling uitm-183272018-09-27T07:01:48Z http://ir.uitm.edu.my/id/eprint/18327/ AB-initio studies on properties of strain-free and strained perovskitetype (ABO3) multiferroic materials / Muhamad Kamil Yaakob Yaakob, Muhamad Kamil Multiferroic is one of the potential multifunctional materials for applications in novel based devices including magnetoelectric memory, spintronic and sensor. Efforts to develop more efficient multiferroic materials provide new opportunities and challenges in this field. Existing multiferroic materials were modified to enhance their existing properties. One of the known multiferroic materials is BiFeO₃ which has a great potential to exhibit excellent multiferroic properties at room temperature. In this work, the investigation focuses on the variety functional and physical properties of strain-free and strained perovskite-type multiferroic materials. The ab-initio calculations based on Density Functional Theory plus on-site Coulomb repulsion U method (LDA+U and GGA-PBEsol+U) as implemented in plane-wave pseudopotential CASTEP code were employed. The structural, lower energy symmetry, electronic, optical and elastic properties of strain-free BiFeO₃ were preliminary determined. It has been shown that the application of self-interaction corrected LDA+U and GGA-PBEsol+U functionals improve the accuracy of calculated properties. The results of structural, electronic, elastic and optical properties of BiFeO₃, calculated using LDA+U and GGA-PBEsol+U are in good agreement with other available calculations and experimental data. The lower energy symmetry of strained BiFeO₃ was then studied via ab-initio calculation. The calculation revealed that the possible structural phase transformation discovered in strained BiFeO₃ is due to the difference in volumetric strain effects. Moreover, misfit strain effects on the structural phase transformation, morphotropic phase boundary and physical properties of epitaxial BiFeO₃ thin film were further investigated. The major finding in this study reveals that the coexistence of rhombohedral-like and tetragonallike phases in epitaxial BiFeO₃ thin film occurred at moderate compressive strain of inplane a-lattice parameter, which is also in excellent agreement with recent experimental studies… 2015 Thesis NonPeerReviewed text en http://ir.uitm.edu.my/id/eprint/18327/2/ABS_MUHAMAD%20KAMIL%20YAAKOB%20TDRA%20VOL%208%20IGS%2015.pdf Yaakob, Muhamad Kamil (2015) AB-initio studies on properties of strain-free and strained perovskitetype (ABO3) multiferroic materials / Muhamad Kamil Yaakob. PhD thesis, Universiti Teknologi MARA.
repository_type Digital Repository
institution_category Local University
institution Universiti Teknologi MARA
building UiTM Institutional Repository
collection Online Access
language English
description Multiferroic is one of the potential multifunctional materials for applications in novel based devices including magnetoelectric memory, spintronic and sensor. Efforts to develop more efficient multiferroic materials provide new opportunities and challenges in this field. Existing multiferroic materials were modified to enhance their existing properties. One of the known multiferroic materials is BiFeO₃ which has a great potential to exhibit excellent multiferroic properties at room temperature. In this work, the investigation focuses on the variety functional and physical properties of strain-free and strained perovskite-type multiferroic materials. The ab-initio calculations based on Density Functional Theory plus on-site Coulomb repulsion U method (LDA+U and GGA-PBEsol+U) as implemented in plane-wave pseudopotential CASTEP code were employed. The structural, lower energy symmetry, electronic, optical and elastic properties of strain-free BiFeO₃ were preliminary determined. It has been shown that the application of self-interaction corrected LDA+U and GGA-PBEsol+U functionals improve the accuracy of calculated properties. The results of structural, electronic, elastic and optical properties of BiFeO₃, calculated using LDA+U and GGA-PBEsol+U are in good agreement with other available calculations and experimental data. The lower energy symmetry of strained BiFeO₃ was then studied via ab-initio calculation. The calculation revealed that the possible structural phase transformation discovered in strained BiFeO₃ is due to the difference in volumetric strain effects. Moreover, misfit strain effects on the structural phase transformation, morphotropic phase boundary and physical properties of epitaxial BiFeO₃ thin film were further investigated. The major finding in this study reveals that the coexistence of rhombohedral-like and tetragonallike phases in epitaxial BiFeO₃ thin film occurred at moderate compressive strain of inplane a-lattice parameter, which is also in excellent agreement with recent experimental studies…
format Thesis
author Yaakob, Muhamad Kamil
spellingShingle Yaakob, Muhamad Kamil
AB-initio studies on properties of strain-free and strained perovskitetype (ABO3) multiferroic materials / Muhamad Kamil Yaakob
author_facet Yaakob, Muhamad Kamil
author_sort Yaakob, Muhamad Kamil
title AB-initio studies on properties of strain-free and strained perovskitetype (ABO3) multiferroic materials / Muhamad Kamil Yaakob
title_short AB-initio studies on properties of strain-free and strained perovskitetype (ABO3) multiferroic materials / Muhamad Kamil Yaakob
title_full AB-initio studies on properties of strain-free and strained perovskitetype (ABO3) multiferroic materials / Muhamad Kamil Yaakob
title_fullStr AB-initio studies on properties of strain-free and strained perovskitetype (ABO3) multiferroic materials / Muhamad Kamil Yaakob
title_full_unstemmed AB-initio studies on properties of strain-free and strained perovskitetype (ABO3) multiferroic materials / Muhamad Kamil Yaakob
title_sort ab-initio studies on properties of strain-free and strained perovskitetype (abo3) multiferroic materials / muhamad kamil yaakob
publishDate 2015
url http://ir.uitm.edu.my/id/eprint/18327/
http://ir.uitm.edu.my/id/eprint/18327/2/ABS_MUHAMAD%20KAMIL%20YAAKOB%20TDRA%20VOL%208%20IGS%2015.pdf
first_indexed 2023-09-18T23:00:16Z
last_indexed 2023-09-18T23:00:16Z
_version_ 1777418126442364928

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