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 mate...

Full description

Bibliographic Details
Main Author:	Yaakob, Muhamad Kamil
Format:	Thesis
Language:	English
Published:	2015
Subjects:	Analytical chemistry
Online Access:	http://ir.uitm.edu.my/id/eprint/15568/ http://ir.uitm.edu.my/id/eprint/15568/1/TP_MUHAMAD%20KAMIL%20YAAKOB%20AS%2015_5.PDF

id	uitm-15568
recordtype	eprints
spelling	uitm-155682016-12-06T02:05:48Z http://ir.uitm.edu.my/id/eprint/15568/ Ab-initio studies on properties of strain-free and strained perovskitetype (ABO3) multiferroic materials / Muhamad Kamil Yaakob Yaakob, Muhamad Kamil Analytical chemistry 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 BiFeCb 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 BiFe03 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 BiFeCb, 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 BiFeCb was then studied via ab-initio calculation. The calculation revealed that the possible structural phase transformation discovered in strained BiFeCb 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 BiFeCb thin film were further investigated. The major finding in this study reveals that the coexistence of rhombohedral-like and tetragonallike phases in epitaxial BiFeC>3 thin film occurred at moderate compressive strain of inplane a-lattice parameter, which is also in excellent agreement with recent experimental studies. The optical blue shifted in monoclinic phase and red shifted inpure tetragonal phase of epitaxial BiFe03 thin film were also discovered. Additionally, the modified BiFe03 was investigated by substituting the Bi (III) with La (III). The rhombohedral to orthorhombic phase transformation in Bii-xLaxFe03 solid solution was determined at x= 0.57 for rhombohedral R3c and orthorhombic P21a phases respectively, which are consistent with available experimental and other calculation studies. Furthermore, the novel perovskite-type materials based on lone pair SbFeCb and BiVCb compounds were successfully designed in this work using ab-initio computational method. It has been found that the most stable crystal structure of SbFeCb is antiferromagnetic monoclinic Pc phase. For BiVC>3, ferromagnetic monoclinic P21/a phase (LaVCb-like structure) is found to be the most stable structure. These novel compounds have been found to demonstrate the structural phase transformation to polar monoclinic Pm and Cc phases under expansive volumetric strain effects. It is noted that the BiVC>3 and SbFe03 are metastable phase compounds under strain effect, which may be possible to be produced from high pressure-high temperature synthesis and epitaxial thin film growth techniques. Thus, the advanced epitaxial thin film growth technique is suggested as a potential method to synthesize BiV03 and SbFe03 single phase, which are promising candidates to be novel multiferroic materials. 2015 Thesis NonPeerReviewed text en http://ir.uitm.edu.my/id/eprint/15568/1/TP_MUHAMAD%20KAMIL%20YAAKOB%20AS%2015_5.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
topic	Analytical chemistry
spellingShingle	Analytical chemistry Yaakob, Muhamad Kamil Ab-initio studies on properties of strain-free and strained perovskitetype (ABO3) multiferroic materials / Muhamad Kamil Yaakob
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 BiFeCb 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 BiFe03 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 BiFeCb, 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 BiFeCb was then studied via ab-initio calculation. The calculation revealed that the possible structural phase transformation discovered in strained BiFeCb 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 BiFeCb thin film were further investigated. The major finding in this study reveals that the coexistence of rhombohedral-like and tetragonallike phases in epitaxial BiFeC>3 thin film occurred at moderate compressive strain of inplane a-lattice parameter, which is also in excellent agreement with recent experimental studies. The optical blue shifted in monoclinic phase and red shifted inpure tetragonal phase of epitaxial BiFe03 thin film were also discovered. Additionally, the modified BiFe03 was investigated by substituting the Bi (III) with La (III). The rhombohedral to orthorhombic phase transformation in Bii-xLaxFe03 solid solution was determined at x= 0.57 for rhombohedral R3c and orthorhombic P21a phases respectively, which are consistent with available experimental and other calculation studies. Furthermore, the novel perovskite-type materials based on lone pair SbFeCb and BiVCb compounds were successfully designed in this work using ab-initio computational method. It has been found that the most stable crystal structure of SbFeCb is antiferromagnetic monoclinic Pc phase. For BiVC>3, ferromagnetic monoclinic P21/a phase (LaVCb-like structure) is found to be the most stable structure. These novel compounds have been found to demonstrate the structural phase transformation to polar monoclinic Pm and Cc phases under expansive volumetric strain effects. It is noted that the BiVC>3 and SbFe03 are metastable phase compounds under strain effect, which may be possible to be produced from high pressure-high temperature synthesis and epitaxial thin film growth techniques. Thus, the advanced epitaxial thin film growth technique is suggested as a potential method to synthesize BiV03 and SbFe03 single phase, which are promising candidates to be novel multiferroic materials.
format	Thesis
author	Yaakob, Muhamad Kamil
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/15568/ http://ir.uitm.edu.my/id/eprint/15568/1/TP_MUHAMAD%20KAMIL%20YAAKOB%20AS%2015_5.PDF
first_indexed	2023-09-18T22:54:08Z
last_indexed	2023-09-18T22:54:08Z
_version_	1777417740833783808

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

Similar Items