Electronic structure and mechanical properties of α-Mg3Sb2
Year: 2009
Type: article
Abstract: First principles calculations have been carried out to investigate the electronic structure and the mechanical properties of α-Mg3Sb2. The optimized structural parameters and formation energy are in good agreement with the experimental values. The electronic structure is also given， indicating that α-Mg3Sb2 is indirect-semiconductor. The obtained energy band gap of α-Mg3Sb2 is 0.303 eV. The elastic constaint Cij of α-Mg3Sb2 has been calculated，then the mechanical parameters such as moduli, Possions ratio, etc are abtained. By analysizing the mechanical parameters it is found that α-Mg3Sb2 has good ductility and relatively poor plasticity. In the end，the volume conservation of α-Mg3Sb2 is discussed in terms of the total density of states before and after deformations. From the results， it can be seen that the shears corresponding to （C11-C12）/4 and C44 are almost volume conserving whereas the shears corresponding to C11+C12，C33/2 and the bulk modulus related to C11+C12+2C13+C33/2 are not volume conserving.
Source: Acta Physica Sinica
DOI: 10.7498/aps.58.216
Authors: Yu Wei-Yang, Tang Bi-Yu, Peng Li-Ming, Ding Wen-Jiang, (1)上海交通大学材料科学与技术学院，轻合金精密成型国家工程研究中心，上海 200030; (2)湘潭大学材料与光电物理学院，低维材料及其应用技术教育部重点实验室，湘潭 411105; (3)湘潭大学材料与光电物理学院，低维材料及其应用技术教育部重点实验室，湘潭 411105；广西大学化学与化工学院，南宁 530004
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W2201694126