Energetics of Li atom displacements inK1−xLixTaO3:First-principles calculations

Li atom adsorption on graphene with various defects for large-capacity Li ion batteries: First-principles calculations

Li-Fe-P-O2 Phase Diagram from First Principles Calculations

We present an efficient way to calculate the phase diagram of the quaternary Li-Fe-P-O2 system using ab initio methods. The ground-state energies of all known compounds in the Li-Fe-P-O2 system were calculated using the generalized gradient approximation (GGA) approximation to density functional theory (DFT) and the DFT+U extension to it. Considering only the entropy of gaseous phases, the phas...

Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-principles calculations

Atomic volumes, magnetic moments, mixing energies, and the elastic properties of bcc Fe1−xCux solid solutions are studied by ab initio calculations based on the cluster expansion framework. For the calculation of concentration-dependent elastic moduli in disordered solid solutions, we introduce a generalization of the cluster expansion technique that is designed to handle tensorial quantities i...

First-principles calculations of solubilities and doping limits: Li, Na, and N in ZnSe.

We present a comprehensive theoretical approach to determine concentrations of dopant impurities in semiconductors. The formalism is applied to the problem of acceptor doping in ZnSe. Formation energies and concentrations of impurities and native defects are expressed as a function of chemical potentials, for which experimentally accessible ranges are calculated. We show that limitations in the...

Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations

Kristin Persson,1 Yoyo Hinuma,2 Ying Shirley Meng,2 Anton Van der Ven,3 and Gerbrand Ceder4 1Lawrence Berkeley National Laboratory, 1 Cyclotron Rd., Berkeley, California 94720, USA 2University of California–San Diego, Atkinson Hall 2703, La Jolla, California 92093, USA 3University of Michigan, Ann Arbor, Michigan 48109, USA 4Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambri...