Transition metal dichalcogenide materials MX2(M = Mo, W;X = S,Se) are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a ...

We compute for the rst time a complete charge analysis (Bader and Born e ective) on X2+ 3 Bi3􀀀N3􀀀 (X=Ca,Sr,Ba). The crystals show a great electron sharing with little possibility of ferroelectricity. Inverse perovskites ...

Using first principles calculation,the structural and mechanical properties ofβ-BP3N6 ,which adopts an orthorhombic structure with space group Pna21(no.33),were determined at three different pressure values(0,20,and ...