Ding Shicong, Su Ruiming, Cui Wenwen, Hao Jian, Shi Jingming, Li Yinwei
Laboratory of Quantum Functional Materials Design and Application, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China.
ACS Omega. 2020 Dec 3;5(49):31902-31907. doi: 10.1021/acsomega.0c04797. eCollection 2020 Dec 15.
Pressure always plays an important role in influencing the structure configuration and electronic properties of materials. Here, combining density function theory and structure prediction algorithm, we systematically studied the MgSb system from its phase transition to thermodynamic and electronic properties under high pressure. We find that two novel phases, namely and 2/, are stable under high pressure. Calculation results of phonon dispersions showed that both novel phases have no imaginary frequency, which indicates that the novel phases are thermodynamically stable. Due to the larger ionic radius of Sb compared to N, P, and As elements, the MgSb compound shows a different electronic property at high pressure. The electronic calculations show that the novel phases of and 2/ of MgSb possess metallic behavior under high pressure. These results provide new insights for understanding the MgSb compound.
压力在影响材料的结构构型和电子性质方面始终起着重要作用。在此，结合密度泛函理论和结构预测算法，我们系统地研究了MgSb体系在高压下从相变到热力学和电子性质的情况。我们发现，两个新相，即 和2/，在高压下是稳定的。声子色散的计算结果表明，这两个新相都没有虚频，这表明新相在热力学上是稳定的。由于Sb的离子半径比N、P和As元素大，MgSb化合物在高压下表现出不同的电子性质。电子计算表明，MgSb的 和2/新相在高压下具有金属行为。这些结果为理解MgSb化合物提供了新的见解。
