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The effects of strong correlations on the band structure of Ag₈SnSe₆ argyrodite
The electronic energy band spectra, as well as partial and total density of electronic states of the crystal argyrodite Ag₈SnSe₆ have been evaluated within the projector augmented waves (PAW) approach by means of the ABINIT code. The one-electron energies have been evaluated using two functionals f...
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Інститут фізики конденсованих систем НАН України
2016
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| Series: | Condensed Matter Physics |
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irk-123456789-1565552019-06-19T01:26:51Z The effects of strong correlations on the band structure of Ag₈SnSe₆ argyrodite Syrotyuk, S.V. Semkiv, I.V. Ilchuk, H.A. Shved, V.M. The electronic energy band spectra, as well as partial and total density of electronic states of the crystal argyrodite Ag₈SnSe₆ have been evaluated within the projector augmented waves (PAW) approach by means of the ABINIT code. The one-electron energies have been evaluated using two functionals for exchange-correlation energy. The first one is the generalized gradient approximation (GGA) approach. The second one is the hybrid functional PBE0 composed of the semilocal GGA part and Hartree-Fock exact exchange non-local energy for strongly correlated 4d electrons of Ag atom. The second approach eliminates the Coulomb self-interaction of the Ag 4d electrons. This leads to a significant restructuring of the energy bands in the filled valence part and to an improved location of the Ag 4d-states on the energy scale, and the resulting value of the band gap is well compared with experiment. The effects of strong correlation on the electronic structure of the crystal argyrodite are considered here for the first time. Електроннi енергетичнi спектри, а також парцiальнi та повна щiльностi електронних станiв у β-фазi кристалу аргiродиту Ag₈SnSe₆ отриманi в базисi проекцiйних приєднаних хвиль (PAW) за допомогою програми ABINIT. Одночастинковi енергiї електронiв були знайденi з використанням двох функцiоналiв обмiнно-кореляцiйної енергiї. Перший грунтується на узагальненому градiєнтному наближеннi (GGA). Другий є гiбридним функцiоналом, що складається з напiвлокальної складової, сформульованої у пiдходi GGA, та з точного нелокального обмiнного потенцiала Хартрi-Фока сильно скорельованих 4d електронiв Ag. Другий пiдхiд усуває кулонiвську самодiю 4d електронiв Ag. Це приводить до значної перебудови структури енергетичних зон у її заповненiй валентнiй частинi, бiльш правильного розмiщення 4d-станiв Ag за енергетичною шкалою, а отримане значення ширини забороненої зони виявляє добре зiставлення з експериментом. Вплив сильних кореляцiй на електронну структуру кристала аргiродиту розглядається тут вперше 2016 Article The effects of strong correlations on the band structure of Ag₈SnSe₆ argyrodite / S.V. Syrotyuk, I.V. Semkiv, H.A. Ilchuk, V.M. Shved // Condensed Matter Physics. — 2016. — Т. 19, № 4. — С. 43703: 1–6. — Бібліогр.: 20 назв. — англ. 1607-324X PACS: 71.15.Ap, 71.15.Mb, 71.20.Nr, 71.27.+a DOI:10.5488/CMP.19.43703 arXiv:1612.07200 http://dspace.nbuv.gov.ua/handle/123456789/156555 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 |
The electronic energy band spectra, as well as partial and total density of electronic states of the crystal argyrodite Ag₈SnSe₆ have been evaluated within the projector augmented waves (PAW) approach by means of the
ABINIT code. The one-electron energies have been evaluated using two functionals for exchange-correlation
energy. The first one is the generalized gradient approximation (GGA) approach. The second one is the hybrid
functional PBE0 composed of the semilocal GGA part and Hartree-Fock exact exchange non-local energy for
strongly correlated 4d electrons of Ag atom. The second approach eliminates the Coulomb self-interaction of
the Ag 4d electrons. This leads to a significant restructuring of the energy bands in the filled valence part and
to an improved location of the Ag 4d-states on the energy scale, and the resulting value of the band gap is well
compared with experiment. The effects of strong correlation on the electronic structure of the crystal argyrodite
are considered here for the first time. |
| format |
Article |
| author |
Syrotyuk, S.V. Semkiv, I.V. Ilchuk, H.A. Shved, V.M. |
| spellingShingle |
Syrotyuk, S.V. Semkiv, I.V. Ilchuk, H.A. Shved, V.M. The effects of strong correlations on the band structure of Ag₈SnSe₆ argyrodite Condensed Matter Physics |
| author_facet |
Syrotyuk, S.V. Semkiv, I.V. Ilchuk, H.A. Shved, V.M. |
| author_sort |
Syrotyuk, S.V. |
| title |
The effects of strong correlations on the band structure of Ag₈SnSe₆ argyrodite |
| title_short |
The effects of strong correlations on the band structure of Ag₈SnSe₆ argyrodite |
| title_full |
The effects of strong correlations on the band structure of Ag₈SnSe₆ argyrodite |
| title_fullStr |
The effects of strong correlations on the band structure of Ag₈SnSe₆ argyrodite |
| title_full_unstemmed |
The effects of strong correlations on the band structure of Ag₈SnSe₆ argyrodite |
| title_sort |
effects of strong correlations on the band structure of ag₈snse₆ argyrodite |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2016 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/156555 |
| citation_txt |
The effects of strong correlations on the band structure of Ag₈SnSe₆ argyrodite / S.V. Syrotyuk, I.V. Semkiv, H.A. Ilchuk, V.M. Shved // Condensed Matter Physics. — 2016. — Т. 19, № 4. — С. 43703: 1–6. — Бібліогр.: 20 назв. — англ. |
| series |
Condensed Matter Physics |
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2023-05-20T17:49:43Z |
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2023-05-20T17:49:43Z |
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