Linear response separation of a solid into atomic constituents: Li, Al, and their evolution under pressure
arXiv:cond-mat/0610662 · doi:10.1103/PhysRevB.75.075107
Abstract
We present the first realization of the generalized pseudoatom concept introduced by Ball, and adopt the name enatom to minimize confusion. This enatom, which consists of a unique decomposition of the total charge density (or potential) of any solid into a sum of overlapping atomiclike contributions that move rigidly with the nuclei to first order, is calculated using (numerical) linear response methods, and is analyzed for both fcc Li and Al at pressures of 0, 35, and 50 GPa. These two simple fcc metals (Li is fcc and a good superconductor in the 20-40 GPa range) show different physical behaviors under pressure, which reflects the increasing covalency in Li and the lack of it in Al. The nonrigid (deformation) parts of the enatom charge and potential have opposite signs in Li and Al; they become larger under pressure only in Li. These results establish a method of construction of the enatom, whose potential can be used to obtain a real-space understanding of the vibrational properties and electron-phonon interaction in solids.
13 pages, 9 figures, 1 table, V2: fixed problem with Fig. 7, V3: minor corrections
References in corpus (8)
- Thermal Contraction and Disordering of the Al(110) Surface
- Superconducting phase diagram of Li Metal in nearly hydrostatic pressures up to 67 GPa
- Superconductivity in lithium, potassium and aluminium under extreme pressure: A first-principles study
- Superconductivity and Lattice Instability in Compressed Lithium from Fermi Surface Hot Spots
- Superconductivity at 17 K in Yttrium Metal under Nearly Hydrostatic Pressures to 89 GPa
- Two Bounds on the Maximum Phonon-Mediated Superconducting Transition Temperature
- Theoretical Predictions of Superconductivity in Alkali Metals under High Pressure
- Quantum Hydrodynamic Model for the enhanced moments of Inertia of molecules in Helium Nanodroplets: Application to SF