The structural, mechanical, electronic, optical and thermodynamic properties of t-X₃As₄ (X = Si, Ge and Sn) by first-principles calculations
The structural, mechanical, electronic, optical and thermodynamic properties of the t-X₃As₄ (X = Si, Ge and Sn) with tetragonal structure have been investigated by first principles calculations. Our calculated results show that these compounds are mechanically and dynamically stable. By the study...
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| Published in: | Condensed Matter Physics |
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| Date: | 2018 |
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| Format: | Article |
| Language: | English |
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Інститут фізики конденсованих систем НАН України
2018
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| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/157453 |
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| Cite this: | The structural, mechanical, electronic, optical and thermodynamic properties of t-X₃As₄ (X = Si, Ge and Sn) by first-principles calculations / R. Yang, Y. Ma, Q. Wei, D. Zhang, Y. Zhou // Condensed Matter Physics. — 2018. — Т. 21, № 4. — С. 43601: 1–14. — Бібліогр.: 20 назв. — англ. |
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Yang, R. Ma, Y. Wei, Q. Zhang, D. Zhou, Y. 2019-06-20T03:39:12Z 2019-06-20T03:39:12Z 2018 The structural, mechanical, electronic, optical and thermodynamic properties of t-X₃As₄ (X = Si, Ge and Sn) by first-principles calculations / R. Yang, Y. Ma, Q. Wei, D. Zhang, Y. Zhou // Condensed Matter Physics. — 2018. — Т. 21, № 4. — С. 43601: 1–14. — Бібліогр.: 20 назв. — англ. 1607-324X PACS: 61.82.Bg, 62.20.dc, 71.20.Be, 71.15.Mb DOI:10.5488/CMP.21.43601 arXiv:1812.08542 https://nasplib.isofts.kiev.ua/handle/123456789/157453 The structural, mechanical, electronic, optical and thermodynamic properties of the t-X₃As₄ (X = Si, Ge and Sn) with tetragonal structure have been investigated by first principles calculations. Our calculated results show that these compounds are mechanically and dynamically stable. By the study of elastic anisotropy, it is found that the anisotropic of the t-Sn₃As₄ is stronger than that of t-Si₃As₄ and t-Ge₃As₄ . The band structures and density of states show that the t-X₃As₄ (Si, Ge and Sn) are semiconductors with narrow band gaps. Based on the analyses of electron density difference, in t-X₃As₄ As atoms get electrons, X atoms lose electrons. The calculated static dielectric constants, ε1(0), are 15.5, 20.0 and 15.1 eV for t-X₃As₄ (X = Si, Ge and Sn), respectively. The DulongPetit limit of t-X₃As₄ is about 10 J mol−1 K⁻¹ . The thermodynamic stability successively decreases from t-Si₃As₄ to t-Ge₃As₄ to t-Sn₃As₄ . Структурнi, механiчнi, електроннi, оптичнi i термодинамiчнi властивостi t-X₃As₄ (X = Si, Ge i Sn) з тетрагональною структурою дослiджено з першопринципних розрахункiв. Результати обчислень показують, що цi сполуки є механiчно i динамiчно стiйкими. Дослiдивши пружну анiзотропiю, встановлено, що анiзотропiя t-Sn₃As₄ є сильнiша, нiж анiзотропiя t-Si₃As₄ i t-Ge₃As₄. Зонна структура i густина станiв показують, що t-X₃As₄ (Si, Ge i Sn) — це напiвпровiдники з вузькими забороненими зонами. На основi аналiзу рiзницi електронної густини встановлено, що у t-X₃As₄ атоми As отримують електрони, а X атоми втрачають електрони. Розрахованi статичнi дiелектричнi сталi, ε1(0), є 15.5, 20.0 i 15.1 еВ вiдповiдно для t-X₃As₄ (X = Si, Ge i Sn). Границя Дюлонга-Птi t-X₃As₄ є бiля 10 Дж·моль−1 ·K⁻¹ . Термодинамiчна стiйкiсть поступово понижується вiд t-Si₃As₄ до t-Ge₃As₄ i до t-Sn₃As₄. This work is supported by the Natural Science Basic Research plan in Shanxi Province of China [No. 2016JM1026] and supported by the 111 Project [B17035]. This work is also supported by Leihua Electronic and Technology Research Institute, Aviation Industry Corporation of China (No. MJZ-2016- S-44). en Інститут фізики конденсованих систем НАН України Condensed Matter Physics The structural, mechanical, electronic, optical and thermodynamic properties of t-X₃As₄ (X = Si, Ge and Sn) by first-principles calculations Структурнi, механiчнi, електроннi, оптичнi i термодинамiчнi властивостi t-X₃As₄(X = Si, Ge i Sn) з першопринципних розрахункiв Article published earlier |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| title |
The structural, mechanical, electronic, optical and thermodynamic properties of t-X₃As₄ (X = Si, Ge and Sn) by first-principles calculations |
| spellingShingle |
The structural, mechanical, electronic, optical and thermodynamic properties of t-X₃As₄ (X = Si, Ge and Sn) by first-principles calculations Yang, R. Ma, Y. Wei, Q. Zhang, D. Zhou, Y. |
| title_short |
The structural, mechanical, electronic, optical and thermodynamic properties of t-X₃As₄ (X = Si, Ge and Sn) by first-principles calculations |
| title_full |
The structural, mechanical, electronic, optical and thermodynamic properties of t-X₃As₄ (X = Si, Ge and Sn) by first-principles calculations |
| title_fullStr |
The structural, mechanical, electronic, optical and thermodynamic properties of t-X₃As₄ (X = Si, Ge and Sn) by first-principles calculations |
| title_full_unstemmed |
The structural, mechanical, electronic, optical and thermodynamic properties of t-X₃As₄ (X = Si, Ge and Sn) by first-principles calculations |
| title_sort |
structural, mechanical, electronic, optical and thermodynamic properties of t-x₃as₄ (x = si, ge and sn) by first-principles calculations |
| author |
Yang, R. Ma, Y. Wei, Q. Zhang, D. Zhou, Y. |
| author_facet |
Yang, R. Ma, Y. Wei, Q. Zhang, D. Zhou, Y. |
| publishDate |
2018 |
| language |
English |
| container_title |
Condensed Matter Physics |
| publisher |
Інститут фізики конденсованих систем НАН України |
| format |
Article |
| title_alt |
Структурнi, механiчнi, електроннi, оптичнi i термодинамiчнi властивостi t-X₃As₄(X = Si, Ge i Sn) з першопринципних розрахункiв |
| description |
The structural, mechanical, electronic, optical and thermodynamic properties of the t-X₃As₄ (X = Si, Ge and Sn)
with tetragonal structure have been investigated by first principles calculations. Our calculated results show that
these compounds are mechanically and dynamically stable. By the study of elastic anisotropy, it is found that the
anisotropic of the t-Sn₃As₄ is stronger than that of t-Si₃As₄ and t-Ge₃As₄ . The band structures and density of
states show that the t-X₃As₄ (Si, Ge and Sn) are semiconductors with narrow band gaps. Based on the analyses
of electron density difference, in t-X₃As₄ As atoms get electrons, X atoms lose electrons. The calculated static
dielectric constants, ε1(0), are 15.5, 20.0 and 15.1 eV for t-X₃As₄ (X = Si, Ge and Sn), respectively. The DulongPetit limit of t-X₃As₄ is about 10 J mol−1
K⁻¹
. The thermodynamic stability successively decreases from t-Si₃As₄
to t-Ge₃As₄ to t-Sn₃As₄ .
Структурнi, механiчнi, електроннi, оптичнi i термодинамiчнi властивостi t-X₃As₄ (X = Si, Ge i Sn) з тетрагональною структурою дослiджено з першопринципних розрахункiв. Результати обчислень показують, що
цi сполуки є механiчно i динамiчно стiйкими. Дослiдивши пружну анiзотропiю, встановлено, що анiзотропiя t-Sn₃As₄ є сильнiша, нiж анiзотропiя t-Si₃As₄ i t-Ge₃As₄. Зонна структура i густина станiв показують, що
t-X₃As₄ (Si, Ge i Sn) — це напiвпровiдники з вузькими забороненими зонами. На основi аналiзу рiзницi
електронної густини встановлено, що у t-X₃As₄ атоми As отримують електрони, а X атоми втрачають електрони. Розрахованi статичнi дiелектричнi сталi, ε1(0), є 15.5, 20.0 i 15.1 еВ вiдповiдно для t-X₃As₄ (X =
Si, Ge i Sn). Границя Дюлонга-Птi t-X₃As₄ є бiля 10 Дж·моль−1
·K⁻¹
. Термодинамiчна стiйкiсть поступово
понижується вiд t-Si₃As₄ до t-Ge₃As₄ i до t-Sn₃As₄.
|
| issn |
1607-324X |
| url |
https://nasplib.isofts.kiev.ua/handle/123456789/157453 |
| citation_txt |
The structural, mechanical, electronic, optical and thermodynamic properties of t-X₃As₄ (X = Si, Ge and Sn) by first-principles calculations / R. Yang, Y. Ma, Q. Wei, D. Zhang, Y. Zhou // Condensed Matter Physics. — 2018. — Т. 21, № 4. — С. 43601: 1–14. — Бібліогр.: 20 назв. — англ. |
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