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Updated: Jul 10, 2025
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Phonon-mediated superconductivity in [Formula: see text] compounds: a crystal prediction via cluster expansion and
Prutthipong Tsuppayakorn-Aek1, Wei Luo2, Rajeev Ahuja2,3
1Extreme 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.
Abstract:
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 Mg1-xMoxB2, 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 Mg1-xMoxB2 ternary alloys, including Mg0.667Mo0.333B2, Mg0.5Mo0.5B2, and Mg0.333Mo0.667B2, 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, Mg0.333Mo0.667B2 exhibits superconductivity with a critical temperature (Tc) 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.
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