A means of correcting total energy pseudopotential calculations performed using a fixed cut-
off energy for the plane waves in the basis set is presented. The use of a finite set of special …

We study the structural and electronic properties of various polytypes of SiC through self-
consistent ab initio pseudopotential calculations. For the wurtzite (2H), 4H, and 6H …

The plane-wave pseudopotential approach to density-functional theory (DFT) in the local-
density approximation has been applied to investigate a variety of ground-state properties of …

An ab initio pseudopotential method is used to study the structural properties of SiC at low
and high pressures. For cubic SiC, the calculated ground-state properties, such as the …

Ab initio total-energy studies are used to determine the lattice constants and the atomic
positions within the unit cells for 3C-, 6H-, 4H-, and 2H-SiC. The electronic structures are …

A systematic study of ground-state properties of cubic and hexagonal silicon carbide
polytypes (3C-, 6H-, 4H-, and 2H-SiC) is reported using well converged density-functional …

The relative abundance of native point defects in cubic SiC has been studied via ab initio
calculations as a function of composition and the Fermi-level position. For Si-rich cubic SiC …

We present a phemomenological approach to the lattice-dynamical properties of various SiC
polytypes. A generalized bond-charge model is applied to the cubic and hexagonal …

The global band structure from ab‐initio calculations using DFT‐LDA concepts is presented
and discussed for 2H, 3C, 4H, 6H, and 15R SiC in view of the different stacking sequences …

The high chemical stability of silicon carbide (SiC) is attractive to inhibit unwanted side
chemical reaction and prolongate the cyclability performance of lithium ion batteries anodes …