First Principle Computational Studies On The Electronic Structure Of Muonated Κ-(Bedt-Ttf)2Cu[N(Cn)2]Cl And Κ-D8-(Bedt-Ttf)2Cu[N(Cn)2]Br

κ --(BEDT TTF) R 2 R Cu[N(CN) R 2 R ]Cl and κ-d8-(BEDT-TTF)R2RCu[N(CN)R2R]Br are organic magnet material s with potential application in spintronics. The number of µ SR data on this structure ha s increas ed r apidly and continuously appear from time to time. An unpaired electron is generally lo...

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Main Author:	Hasan Baseri, Dang Fatihah
Format:	Thesis
Language:	English
Published:	2022
Subjects:	LC5800-5808 Distance education.
Online Access:	http://eprints.usm.my/59519/1/24%20Pages%20from%20DANG%20FATIHAH%20BINTI%20HASAN%20BASERI.pdf
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spelling	my-usm-ep.595192023-10-23T01:09:55Z First Principle Computational Studies On The Electronic Structure Of Muonated Κ-(Bedt-Ttf)2Cu[N(Cn)2]Cl And Κ-D8-(Bedt-Ttf)2Cu[N(Cn)2]Br 2022-01 Hasan Baseri, Dang Fatihah LC5800-5808 Distance education. κ --(BEDT TTF) R 2 R Cu[N(CN) R 2 R ]Cl and κ-d8-(BEDT-TTF)R2RCu[N(CN)R2R]Br are organic magnet material s with potential application in spintronics. The number of µ SR data on this structure ha s increas ed r apidly and continuously appear from time to time. An unpaired electron is generally localized throughout the dimer and is not localized around a particular atom which can affect the ma gnetic properties of the system . the long range ordering of the magnetic moments that was configured by the m agnetic structure of the system remains unclear and further investigations are required. In order t o complement the µ SR study , the Density Functional Th eory (DFT) computational me thod has been performed to investigate the electronic structures in the high spin and antiferromagnetic ( AFM state as well as to observe the type of the magnetism that exists in this compound. As the total energy obtained in an AFM state for MMR1212R, MMR2323R and M 31 configurations are slightly more stable compared to the high spin state, it is computationally proved that the ground state possessed an AFM configuration . The relative energy for 2022-01 Thesis http://eprints.usm.my/59519/ http://eprints.usm.my/59519/1/24%20Pages%20from%20DANG%20FATIHAH%20BINTI%20HASAN%20BASERI.pdf application/pdf en public phd doctoral Perpustakaan Hamzah Sendut Pusat Pengajian Jarak Jauh
institution	Universiti Sains Malaysia
collection	USM Institutional Repository
language	English
topic	LC5800-5808 Distance education.
spellingShingle	LC5800-5808 Distance education. Hasan Baseri, Dang Fatihah First Principle Computational Studies On The Electronic Structure Of Muonated Κ-(Bedt-Ttf)2Cu[N(Cn)2]Cl And Κ-D8-(Bedt-Ttf)2Cu[N(Cn)2]Br
description	κ --(BEDT TTF) R 2 R Cu[N(CN) R 2 R ]Cl and κ-d8-(BEDT-TTF)R2RCu[N(CN)R2R]Br are organic magnet material s with potential application in spintronics. The number of µ SR data on this structure ha s increas ed r apidly and continuously appear from time to time. An unpaired electron is generally localized throughout the dimer and is not localized around a particular atom which can affect the ma gnetic properties of the system . the long range ordering of the magnetic moments that was configured by the m agnetic structure of the system remains unclear and further investigations are required. In order t o complement the µ SR study , the Density Functional Th eory (DFT) computational me thod has been performed to investigate the electronic structures in the high spin and antiferromagnetic ( AFM state as well as to observe the type of the magnetism that exists in this compound. As the total energy obtained in an AFM state for MMR1212R, MMR2323R and M 31 configurations are slightly more stable compared to the high spin state, it is computationally proved that the ground state possessed an AFM configuration . The relative energy for
format	Thesis
qualification_name	Doctor of Philosophy (PhD.)
qualification_level	Doctorate
author	Hasan Baseri, Dang Fatihah
author_facet	Hasan Baseri, Dang Fatihah
author_sort	Hasan Baseri, Dang Fatihah
title	First Principle Computational Studies On The Electronic Structure Of Muonated Κ-(Bedt-Ttf)2Cu[N(Cn)2]Cl And Κ-D8-(Bedt-Ttf)2Cu[N(Cn)2]Br
title_short	First Principle Computational Studies On The Electronic Structure Of Muonated Κ-(Bedt-Ttf)2Cu[N(Cn)2]Cl And Κ-D8-(Bedt-Ttf)2Cu[N(Cn)2]Br
title_full	First Principle Computational Studies On The Electronic Structure Of Muonated Κ-(Bedt-Ttf)2Cu[N(Cn)2]Cl And Κ-D8-(Bedt-Ttf)2Cu[N(Cn)2]Br
title_fullStr	First Principle Computational Studies On The Electronic Structure Of Muonated Κ-(Bedt-Ttf)2Cu[N(Cn)2]Cl And Κ-D8-(Bedt-Ttf)2Cu[N(Cn)2]Br
title_full_unstemmed	First Principle Computational Studies On The Electronic Structure Of Muonated Κ-(Bedt-Ttf)2Cu[N(Cn)2]Cl And Κ-D8-(Bedt-Ttf)2Cu[N(Cn)2]Br
title_sort	first principle computational studies on the electronic structure of muonated κ-(bedt-ttf)2cu[n(cn)2]cl and κ-d8-(bedt-ttf)2cu[n(cn)2]br
granting_institution	Perpustakaan Hamzah Sendut
granting_department	Pusat Pengajian Jarak Jauh
publishDate	2022
url	http://eprints.usm.my/59519/1/24%20Pages%20from%20DANG%20FATIHAH%20BINTI%20HASAN%20BASERI.pdf
_version_	1783729569974452224

First Principle Computational Studies On The Electronic Structure Of Muonated Κ-(Bedt-Ttf)2Cu[N(Cn)2]Cl And Κ-D8-(Bedt-Ttf)2Cu[N(Cn)2]Br

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