Study on the Relationship between Uniaxial Strain and Critical Transition Temperature of MgB2 Based on First-principles
Abstract It has been shown that the critical transition temperature (Tc) of MgB2 superconducting materials decreases with the increase of hydrostatic pressure, but this is a comprehensive Tc change after multiaxial strain, and the influence of strain on Tc is not clearly understood. In this paper, based on the McMillan superconducting calculation formula and the first-principles density functional theory, the Tc change of MgB2 under uniaxial strain and the properties of MgB2 such as energy band, Fermi surface, differential charge density and phonon dispersion spectrum under uniaxial strain are studied, and the relationship between uniaxial strain and these properties is analyzed. The calculated Tc of MgB2 at zero strain is 38.35 K, which is in good agreement with the experimental value of 39 K. When the a-axis strain is 1%, the Tc value can be increased to 49.7 K, and there is a further improvement trend. When the a-axis compression strain is -1%, Tc decreases to 31.52 K. When the c-axis tensioncompression strain is applied, the change of Tc value is small. Further analysis shows that the influence of a-axis strain on the differential charge density, electronic band structure, phonon dispersion and other properties of MgB2 is significantly greater than that of c-axis strain, and the influence of these properties on Tc is discussed. The work in this paper has certain theoretical and guiding significance for the preparation of MgB2 with higher Tc and the study of the effect of uniaxial strain on Tc of superconducting materials.