Investigation of the electronic structure and phonon anharmonicity inβ- andγ-NbH
- 15 December 1986
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 34 (12) , 8394-8400
- https://doi.org/10.1103/physrevb.34.8394
Abstract
First-principles electronic-structure and total-energy calculations have been performed for NbH in the β- and γ-phase structures. Lattice constants, bulk moduli, and heats of formation have been calculated and found to be in excellent agreement with measured values. We have made detailed ‘‘frozen-phonon’’ calculations investigating the effect of anharmonic couplings on the optical vibrations of hydrogen and its isotopes in NbH.Keywords
This publication has 32 references indexed in Scilit:
- Diffusivity of Hydrogen in Tantalum between 15 and 30 KPhysical Review Letters, 1985
- Diffusion of Positive Muon and Orthogonality TheoremProgress of Theoretical Physics, 1984
- Evidence for Quantum Diffusion of Hydrogen in Ta: Quench-Recovery Experiments RevisitedJapanese Journal of Applied Physics, 1984
- H and D Tunneling in NiobiumPhysical Review Letters, 1984
- First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and MoPhysical Review B, 1983
- Application of the Orthogonality Theorem to the Motion of a Charged Particle in MetalsProgress of Theoretical Physics, 1983
- Neutron-Spectroscopic Evidence for Hydrogen Tunneling States in NiobiumPhysical Review Letters, 1981
- The diffusion of H and D in Nb and Ta at low temperaturesJournal of Physics F: Metal Physics, 1979
- Small-Polaronic Diffusion of Light Interstitials in bcc MetalsPhysical Review Letters, 1979
- Quantum Theory of Diffusion with Application to Light Interstitials in MetalsPhysical Review B, 1970