Temperature dependence of the Kohn anomaly in bcc Nb from first-principles self-consistent phonon calculations

Article

关键词: INITIO MOLECULAR-DYNAMICS;    TOTAL-ENERGY CALCULATIONS;    LATTICE-DYNAMICS;    FERMI-SURFACE;    NIOBIUM;    METALS;   

DOI  :  10.1103/PhysRevB.101.115119

来源: SCIE

【 摘 要 】

Using ab initio calculations, we have analyzed the influence of anharmonic effects on the electronic structure and the phonon-dispersion relations of body-centered-cubic (bcc) niobium (Nb) and investigated the temperature dependence of the Kohn anomaly in this metal. A comparison of the results obtained in the framework of the temperature-dependent effective potential method with those derived within the quasiharmonic approximation demonstrates the importance of the explicit treatment of the finite-temperature effects upon the theoretical description of bcc Nb lattice dynamics. In agreement with experimental results, the inclusion of anharmonic vibrations in our calculations leads to the disappearance of the Kohn anomaly for the acoustic mode in a vicinity of the Gamma point with increasing temperature. Moreover, the calculated phonon self-energy indicates that the origin of the temperature dependence is related to the change of the electronic structure. We have calculated the temperature dependence of the electronic spectral function and analyzed the Fermi surface of Nb. A significant temperature-induced smearing of the electronic states has been identified as the origin of the disappearance of the Kohn anomaly in Nb at elevated temperature.

【 授权许可】

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