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...
Збережено в:
| Дата: | 2018 |
|---|---|
| Автори: | , , , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2018
|
| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/157453 |
| Теги: |
Додати тег
Немає тегів, Будьте першим, хто поставить тег для цього запису!
|
| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | 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. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| id |
irk-123456789-157453 |
|---|---|
| record_format |
dspace |
| spelling |
irk-123456789-1574532019-06-21T01:28:58Z 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. 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. 2018 Article 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 http://dspace.nbuv.gov.ua/handle/123456789/157453 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 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 . |
| format |
Article |
| author |
Yang, R. Ma, Y. Wei, Q. Zhang, D. Zhou, Y. |
| spellingShingle |
Yang, R. Ma, Y. Wei, Q. Zhang, D. Zhou, Y. The structural, mechanical, electronic, optical and thermodynamic properties of t-X₃As₄ (X = Si, Ge and Sn) by first-principles calculations Condensed Matter Physics |
| author_facet |
Yang, R. Ma, Y. Wei, Q. Zhang, D. Zhou, Y. |
| author_sort |
Yang, R. |
| title |
The structural, mechanical, electronic, optical and thermodynamic properties of t-X₃As₄ (X = Si, Ge and Sn) by first-principles calculations |
| 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 |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2018 |
| url |
http://dspace.nbuv.gov.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. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
AT yangr thestructuralmechanicalelectronicopticalandthermodynamicpropertiesoftx3as4xsigeandsnbyfirstprinciplescalculations AT may thestructuralmechanicalelectronicopticalandthermodynamicpropertiesoftx3as4xsigeandsnbyfirstprinciplescalculations AT weiq thestructuralmechanicalelectronicopticalandthermodynamicpropertiesoftx3as4xsigeandsnbyfirstprinciplescalculations AT zhangd thestructuralmechanicalelectronicopticalandthermodynamicpropertiesoftx3as4xsigeandsnbyfirstprinciplescalculations AT zhouy thestructuralmechanicalelectronicopticalandthermodynamicpropertiesoftx3as4xsigeandsnbyfirstprinciplescalculations AT yangr structuralmechanicalelectronicopticalandthermodynamicpropertiesoftx3as4xsigeandsnbyfirstprinciplescalculations AT may structuralmechanicalelectronicopticalandthermodynamicpropertiesoftx3as4xsigeandsnbyfirstprinciplescalculations AT weiq structuralmechanicalelectronicopticalandthermodynamicpropertiesoftx3as4xsigeandsnbyfirstprinciplescalculations AT zhangd structuralmechanicalelectronicopticalandthermodynamicpropertiesoftx3as4xsigeandsnbyfirstprinciplescalculations AT zhouy structuralmechanicalelectronicopticalandthermodynamicpropertiesoftx3as4xsigeandsnbyfirstprinciplescalculations |
| first_indexed |
2023-05-20T17:52:07Z |
| last_indexed |
2023-05-20T17:52:07Z |
| _version_ |
1796154278106103808 |