Tsuppayakorn-Aek Prutthipong, Luo Wei, Ahuja Rajeev, Bovornratanaraks Thiti
Extreme Conditions Physics Research Laboratory and Center of Excellence in Physics of Energy Materials (CE:PEM), Department of Physics, Faculty of Science, Chulalongkorn University, Bangkok, 10330 Thailand.
Condensed Matter Theory Group, Materials Theory Division, Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden.
Sci Rep. 2023 Nov 20;13(1):20295. doi: 10.1038/s41598-023-44632-3.
Investigating superconductivity represents one of the most significant phenomena in the field of condensed matter physics. Our simulations aim to elucidate the structures in the metallic state of MgMoB, which is essential for predicting their superconducting properties. By employing a first-principle cluster expansion and particle-swarm optimization, we have predicted the structures of MgMoB ternary alloys, including MgMoB, MgMoB, and MgMoB, and have determined their thermodynamically stable configurations under both atmospheric and high-pressure conditions. To investigate the potential for superconductivity in these structures, we have conducted a detailed examination of electronic properties that are pertinent to determining the superconducting state. Regarding superconducting properties, MgMoB exhibits superconductivity with a critical temperature (T) of 7.4 K at ambient pressure. These findings suggest that the theoretically predicted structures in Mg/Mo-substituted metal borides could play a significant role in synthesis and offer valuable insights into superconducting materials.
研究超导性是凝聚态物理领域最重要的现象之一。我们的模拟旨在阐明MgMoB金属态的结构，这对于预测其超导性能至关重要。通过采用第一性原理团簇展开和粒子群优化方法，我们预测了MgMoB三元合金的结构，包括MgMoB、MgMoB和MgMoB，并确定了它们在常压和高压条件下的热力学稳定构型。为了研究这些结构中的超导潜力，我们对与确定超导态相关的电子性质进行了详细研究。关于超导性能，MgMoB在环境压力下表现出临界温度（T）为7.4 K的超导性。这些发现表明，理论预测的Mg/Mo取代金属硼化物结构在合成中可能发挥重要作用，并为超导材料提供有价值的见解。
