Abstract

The vibrational frequencies of selected normal modes can be obtained entirely from first principles with use of frozen phonon calculations which involve the precise evaluation of crystal total energy as a function of lattice displacement. The calculations allow a detailed analysis of the microscopic mechanisms causing phonon anomalies and softmode phase transitions. Successful calculations for Zr, Nb, and Mo have been made with use of both tight-binding and pseudopotential methods.

Keywords

PseudopotentialPhononTotal energyMolecular vibrationCondensed matter physicsMaterials scienceLattice (music)Displacement (psychology)Crystal structurePhase transitionTransition metalAtomic physicsMolecular physicsPhysicsRaman spectroscopyChemistryCrystallographyQuantum mechanics

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Publication Info

Year
1982
Type
article
Volume
49
Issue
9
Pages
673-676
Citations
229
Access
Closed

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Cite This

Kai‐Ming Ho, C. L. Fu, B. N. Harmon et al. (1982). Vibrational Frequencies and Structural Properties of Transition Metals via Total-Energy Calculations. Physical Review Letters , 49 (9) , 673-676. https://doi.org/10.1103/physrevlett.49.673

Identifiers

DOI
10.1103/physrevlett.49.673