A comparative study for structural and electronic properties of single-crystal ScN
A comparative study by FP-LAPW calculations based on DFT within LDA, PBE-GGA, EVex-PWco-GGA, and EVex-GGA-LDAco schemes is introduced for the structural and electronic properties of ScN in RS, ZB, WZ, and CsCl phases. According to all approximations used in this work, the RS phase is the stable grou...
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| Дата: | 2011 |
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| Автори: | , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2011
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/120006 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | A comparative study for structural and electronic properties of single-crystal ScN / R. Mohammad, S. Katirciogl // Condensed Matter Physics. — 2011. — Т. 14, № 2. — С. 23701:1-13. — Бібліогр.: 41 назв. — англ. |
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irk-123456789-1200062017-06-11T03:04:50Z A comparative study for structural and electronic properties of single-crystal ScN Mohammad, R. Katircioglu, S. A comparative study by FP-LAPW calculations based on DFT within LDA, PBE-GGA, EVex-PWco-GGA, and EVex-GGA-LDAco schemes is introduced for the structural and electronic properties of ScN in RS, ZB, WZ, and CsCl phases. According to all approximations used in this work, the RS phase is the stable ground state structure and makes a transition to CsCl phase at high transition pressure. While PBE-GGA and EVex-PWco-GGA's have provided better structural features such as equilibrium lattice constant and bulk modulus, only EVex-PWco-GGA and EVex-GGA-LDAco's have given the non zero, positive indirect energy gap for RS-ScN, comparable with the experimental ones. The indirect band gap of ScN in RS phase is enlarged to the corresponding measured value by EVex-PWco-GGA+USIC calculations in which the Coulomb self and exchange-correlation interactions of the localized d-orbitals of Sc have been corrected by the potential parameter of U. The EVex-PWco-GGA calculations have also provided good results for the structural and electronic features of ScN in ZB, WZ, and CsCl phases comparable with the theoretical data available in the literature. EVex-PWco-GGA and EVex-PWco-GGA+USIC schemes are considered to be the best ones among the others when the structural and electronic features of ScN are aimed to be calculated by the same exchange-correlation energy approximations. Представлено порiвняльне дослiдження за допомогою FP-LAPW розрахункiв, що базуються на теорiї функцiоналу густини (DFT) в рамках схемLDA, PBE-GGA, EVex-PW co-GGA, i EVex-GGA-LDAco для структурних i електронних властивостей ScN в фазах RS, ZB, WZ i CsCl. Вiдповiдно до всiх наближень, виконаних в цiй роботi, фаза RS є стiйкою структурою в основному станi i здiйснює перехiд у фазу CsCl при високому тиску. В той час як схеми PBE-GGA i EVex-PW co-GGA забезпечують кращi структурнi властивостi такi як рiвноважна постiйна ґратки i об’ємнi модулi, лише схеми EV ex-PW co-GGA та EVex-GGA-LDA co’s дають ненульову, позитивну непряму енергетичну щiлину для RS-ScN, порiвняльну з експериментальними. Непряма зонна щiлина ScN в фазi RS є збiльшена до вiдповiдного вимiряного значення за допомогою EVex-PW co-GGA+USIC обчислень, в яких кулонiвськi власнi i обмiннi кореляцiйнi взаємодiї локалiзованих d-орбiталей Sc були поправленi за допомогою параметра потенцiалу U. Розрахунки EVex-PW co-GGA також приводять до добрих результатiв для структурних i електронних характеристик ScN у фазах ZB, WZ i CsCl, якщо порiвнювати з теоретичними даними, наявними в лiтературi. Вважається, що схеми EV ex -PW co-GGA та EVex-PW co-GGA+U SIC є найкращими серед iнших у випадку, коли обчислюються структурнi та електроннi характеристики ScNв рамках тих же наближень для енергiї обмiнної кореляцiї. 2011 Article A comparative study for structural and electronic properties of single-crystal ScN / R. Mohammad, S. Katirciogl // Condensed Matter Physics. — 2011. — Т. 14, № 2. — С. 23701:1-13. — Бібліогр.: 41 назв. — англ. 1607-324X PACS: 71.15.Mb, 71.15.Nc, 71.20.Nr, 71.18.+y DOI:10.5488/CMP.14.23701 arXiv:1107.0590 http://dspace.nbuv.gov.ua/handle/123456789/120006 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| description |
A comparative study by FP-LAPW calculations based on DFT within LDA, PBE-GGA, EVex-PWco-GGA, and EVex-GGA-LDAco schemes is introduced for the structural and electronic properties of ScN in RS, ZB, WZ, and CsCl phases. According to all approximations used in this work, the RS phase is the stable ground state structure and makes a transition to CsCl phase at high transition pressure. While PBE-GGA and EVex-PWco-GGA's have provided better structural features such as equilibrium lattice constant and bulk modulus, only EVex-PWco-GGA and EVex-GGA-LDAco's have given the non zero, positive indirect energy gap for RS-ScN, comparable with the experimental ones. The indirect band gap of ScN in RS phase is enlarged to the corresponding measured value by EVex-PWco-GGA+USIC calculations in which the Coulomb self and exchange-correlation interactions of the localized d-orbitals of Sc have been corrected by the potential parameter of U. The EVex-PWco-GGA calculations have also provided good results for the structural and electronic features of ScN in ZB, WZ, and CsCl phases comparable with the theoretical data available in the literature. EVex-PWco-GGA and EVex-PWco-GGA+USIC schemes are considered to be the best ones among the others when the structural and electronic features of ScN are aimed to be calculated by the same exchange-correlation energy approximations. |
| format |
Article |
| author |
Mohammad, R. Katircioglu, S. |
| spellingShingle |
Mohammad, R. Katircioglu, S. A comparative study for structural and electronic properties of single-crystal ScN Condensed Matter Physics |
| author_facet |
Mohammad, R. Katircioglu, S. |
| author_sort |
Mohammad, R. |
| title |
A comparative study for structural and electronic properties of single-crystal ScN |
| title_short |
A comparative study for structural and electronic properties of single-crystal ScN |
| title_full |
A comparative study for structural and electronic properties of single-crystal ScN |
| title_fullStr |
A comparative study for structural and electronic properties of single-crystal ScN |
| title_full_unstemmed |
A comparative study for structural and electronic properties of single-crystal ScN |
| title_sort |
comparative study for structural and electronic properties of single-crystal scn |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2011 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/120006 |
| citation_txt |
A comparative study for structural and electronic properties of single-crystal ScN / R. Mohammad, S. Katirciogl // Condensed Matter Physics. — 2011. — Т. 14, № 2. — С. 23701:1-13. — Бібліогр.: 41 назв. — англ. |
| series |
Condensed Matter Physics |
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2023-10-18T20:36:00Z |
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