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H-point phonon in molybdenum: Superlinearized augmented-plane-wave calculations
Phys. Rev. B 43, 1441 – Published 15 January, 1991
DOI: https://doi.org/10.1103/PhysRevB.43.1441
Abstract
Local-density-approximation calculations of the H-point phonon frequency of molybdenum were carried out using a new superlinearized augmented-plane-wave basis. The calculated frequency is in quite good agreement with experiment. This indicates that the effect of the many-body renormalization of the electronic states near the Fermi energy on this frequency is smaller than previously suggested. The superlinearized basis and its use to circumvent computational difficulties associated with extended semicore states such as the 4p state of molybdenum is described.
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