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Lattice dynamics of neodymium: Influence of 4f electron correlations.
- Source :
-
Physical Review B . Jul2016, Vol. 94 Issue 1, p1-1. 1p. - Publication Year :
- 2016
-
Abstract
- Incorporation of strong electron correlations into the density functional theory (DFT) for the electronic structure calculations of light lanthanides leads to a modification of interatomic forces and consequently the lattice dynamics. Using first-principles theory we demonstrate the substantial influence of the 4f electron correlations on the phonon dispersion relations of Nd. The calculations are verified by an inelastic x-ray scattering experiment performed on a single-crystalline Nd(0001) film. We show that very good agreement between the calculated and measured data is achieved when electron-electron interactions are treated by the DFT+U approach. [ABSTRACT FROM AUTHOR]
- Subjects :
- *LATTICE dynamics
*NEODYMIUM
*DENSITY functional theory
Subjects
Details
- Language :
- English
- ISSN :
- 24699950
- Volume :
- 94
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- Physical Review B
- Publication Type :
- Academic Journal
- Accession number :
- 119448848
- Full Text :
- https://doi.org/10.1103/PhysRevB.94.014303