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...
| Main Author: | |
|---|---|
| Format: | Thesis |
| Language: | English |
| Published: |
2022
|
| Subjects: | |
| Online Access: | http://eprints.usm.my/59519/ http://eprints.usm.my/59519/1/24%20Pages%20from%20DANG%20FATIHAH%20BINTI%20HASAN%20BASERI.pdf |
| _version_ | 1848884193677803520 |
|---|---|
| author | Hasan Baseri, Dang Fatihah |
| author_facet | Hasan Baseri, Dang Fatihah |
| author_sort | Hasan Baseri, Dang Fatihah |
| building | USM Institutional Repository |
| collection | Online Access |
| 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 |
| first_indexed | 2025-11-15T19:02:49Z |
| format | Thesis |
| id | usm-59519 |
| institution | Universiti Sains Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T19:02:49Z |
| publishDate | 2022 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | usm-595192023-10-23T01:09:55Z http://eprints.usm.my/59519/ 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 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 NonPeerReviewed application/pdf en http://eprints.usm.my/59519/1/24%20Pages%20from%20DANG%20FATIHAH%20BINTI%20HASAN%20BASERI.pdf Hasan Baseri, Dang Fatihah (2022) 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. PhD thesis, Perpustakaan Hamzah Sendut. |
| 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 |
| 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_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_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_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 |
| topic | LC5800-5808 Distance education. |
| url | http://eprints.usm.my/59519/ http://eprints.usm.my/59519/1/24%20Pages%20from%20DANG%20FATIHAH%20BINTI%20HASAN%20BASERI.pdf |