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We calculate the density of states (DOS) and the Mulliken population of the diamond and the co-doped diamonds with different concentrations of lithium (Li) and phosphorus (P) by the method of the density functional theory, and analyze the bonding situations of the Li-P co-doped diamond thin films and the impacts of the Li-P co-doping on the diamond conductivities. The results show that the Li-P atoms can promote the split of the diamond energy band near the Fermi level, and improve the electron conductivities of the Li-P co-doped diamond thin films, or even make the Li-P co-doped diamond from semiconductor to conductor. The effect of Li-P co-doping concentration on the orbital charge distributions, bond lengths and bond populations is analyzed. The Li atom may promote the split of the energy band near the Fermi level as well as may favorably regulate the diamond lattice distortion and expansion caused by the P atom.
It is of critical importance to understand the mechanical properties change of electrode materials during lithium intercalation in the mechanical design of Li-ion batteries, for the purpose of the high reliability and safety in their applications. He
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first principles in
In this work we present a new method for the calculation of the electrostrictive properties of materials using density functional theory. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical responses (st
The bulk photovoltaic effect (BPVE) has attracted an increasing interest due to its potential to overcome the efficiency limit of traditional photovoltaics, and much effort has been devoted to understanding its underlying physics. However, previous w
We have performed first-principles calculations of thick slabs of Ti-doped sodium alanate (NaAlH_4), which allows to study the system energetics as the dopant progresses from the surface to the bulk. Our calculations predict that Ti stays on the surf