Alloy negative electrodes for Li-ion batteries.

TL;DR: In this article, a non-flammable ionic liquid (IL) LiBF4/EMIBF4 electrolyte was substituted for the organic electrolyte to improve the performance and safety of LiVPO4F.

TL;DR: In this paper, the authors show that the environmentally friendly and low-cost dry mechanofusion (MF) process can effectively synthesize silicon alloy-graphite composites, in which silicon alloy particles can be well dispersed and embedded between graphite layers.

TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.

TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.

TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.

TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).