The high pressure behavior of the structural and electronic properties of KC1 is studied with use of the density functional pseudopotential method within local-density approximation. Atzero pressure, the rocksalt phase is found to be lower in energy than CsCl structure. However, we predict a phase transition into CsCI structure at a pressure of about 1.5 GPa. The calculated ground state pro...

A simple band model such as the effective mass approximation (EMA) can be used to quickly obtain lower-energy region for structure of monolayer molybdenum disulfide. But EMA cannot give correct description in higher-energy region. To address this major issue, we propose an analytical calculation (ABC) study Important parameters ABC are obtained by fitting three-direction disulfide from first-pr...