Browsing by Subject "Density functional theory"
Now showing items 1-7 of 7
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Adsorbate densities and surface potentials of physisorbed systems: A density-functional approach
(1987-06/15)A density-functional approach for the calculation of the density of particles adsorbed on the surface of a solid is explored including the adparticle two-body interaction. The coverages and effective surface potentials so ... -
Comment on `Quantum-mechanical interpretation of the exchange-correlation potential of Kohn-Sham density-functional theory'
(1990-07/09)For original paper see M.K. Harbola and V. Sahni, ibid., vol.62, p.489 (1989). Harbola and Sahni suggested a procedure for constructing the exchange-correlation potential that enters the Kohn-Sham single-particle equations. ... -
LITHIUM AND OXYGEN UNDER HIGH PRESSURE: FINITE-T PHASE STABILITY AND MELTING
(2015)Understanding the phase diagram of materials as a function of pressure and temperature is one of the most fundamental problems in condensed matter physics. When materials are compressed, modifications of their electronic ... -
Nonlocal exchange energy of many-fermion systems of arbitrary dimensionality and interparticle interaction
(1986-11/15)The exchange contributions to the ground-state energy of an inhomogeneous many-fermion system of arbitrary dimensionality are calculated. Explicit results are given for both the local-density approximation and the lowest-order ... -
On the thermoelectric efficiency of warped electronic band structures: A comparison of the predictions of common scattering approximations
(2019-12-16)Within the linear response regime, calculation of a material’s thermoelectric transport parameters requires detailed knowledge of both the electronic band structure and the electronic scattering rates. While it is possible ... -
Spin-dependent transport in Fe and Fe/Au multilayers
(APS through AIP, 2005-06/01)In situ resistance measurements of epitaxial Fe layers and Au/Fe bilayers were used to quantify the scattering in giant magnetoresistance (GMR) spin valve structures. The semiclassical Boltzmann transport equation, ... -
UNDERSTANDING AND PREVENTING LIFETIME FAILURE IN LITHIUM-ION BATTERIES
(2021-08-24)Researchers are rushing to improve the lifetime, energy density, and cost of lithium-ion batteries as their production grows to match increasing demand. They can achieve these goals by finding new electrolyte additives ...