The mechanical and thermo-physical properties and electronic structures of SnS and SnSe in orthorhombic structure
The mechanical and thermo-physical properties and electronic structures of SnS and SnSe in orthorhombic structure
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斜方结构SnS和SnSe的机械和热物理性质以及电子结构
DOI：
10.1016/j.jallcom.2012.12.085
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发表时间：
2013-04
影响因子：
6.2
通讯作者：
Li, Xiaoquan
中科院分区：
文献类型：
--
作者：
He, Xiancong;Shen, Honglie;Wang, Wei;Wang, Zhangzhong;Zhang, Baosen;Li, Xiaoquan
用密度泛函理论(DFT)计算了SnS和SnSe的力学性质、热物理性质和电子能带结构。计算得到的SnS和SnSe的弹性常数满足力学稳定性条件。SnS和SnSe的{001}面上的剪切弹性性质都是各向异性的。由于B/G比较低，这两种化合物都表现出脆性行为。在300K左右，材料的热容量接近200J/molk，在相同温度下，热膨胀系数随压力的升高而减小。SnS和SnSe的内能随温度的升高几乎呈线性关系。在相同的温度和压力下，SnS的吉布斯能比SnSe的低。300K时，SnS和SnSe的德拜温度分别为218K和215K，Grüneisen参数分别为3.25和2.98。主要阴离子(S，硒)和少量阳离子(锡)和阳离子(锡)山梨醇对价带顶部的形成做出了主要贡献，导带结构较宽，主要是由于阳离子(锡)和阴离子(S，硒)P的共同作用。
The mechanical, thermo-physical properties and electronic band structures of SnS and SnSe have been calculated using density-functional theory (DFT). The elastic constants of SnS and SnSe obtained from calculations meet their mechanical stability conditions. The shear elastic properties of the {001} plane are both anisotropic for SnS and SnSe. Both compounds exhibit brittle behavior due to their low B/G ratio. The values of thermal capacity are close to 200J/molK at about 300K, and the thermal expansion coefficients decrease with increasing pressure at same temperature. The entropy is variable by power-exponent, and the internal energy is almost linear with increasing temperature for SnS and SnSe. The Gibbs energy of SnS is lower than that of SnSe under same temperature and pressure. Debye temperatures are 218K and 215K, and Grüneisen parameters are 3.25 and 2.98 for SnS and SnSe at 300K, respectively. Main anion (S, Se)porbitals and a few cation (Sn)pand cation (Sn)sorbitals make the major contribution to the formation of the top of the valence band, and a broad structure as the conduction band, mainly due to both the cation (Sn)pand the anion (S, Se)p.
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影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
DOI：
10.1088/0953-8984/1/11/002
发表时间：
1989-03
期刊：
Journal of Physics: Condensed Matter
影响因子：
--
作者：
Pascal Vinet;J. H. Rose;J. Ferrante;John R. Smith-
通讯作者：
Pascal Vinet;J. H. Rose;J. Ferrante;John R. Smith-
影响因子：
4.4
作者：
X. Tao;P. Jund;C. Colinet;J. Tedenac
通讯作者：
X. Tao;P. Jund;C. Colinet;J. Tedenac
DOI：
10.1021/j150559a038
发表时间：
1958
期刊：
The Journal of Physical Chemistry
影响因子：
--
作者：
R. Orr;A. U. Christensen
通讯作者：
R. Orr;A. U. Christensen
影响因子：
6.7
作者：
M. Bicer;İlkay Şişman
通讯作者：
M. Bicer;İlkay Şişman