We calculate ab–initio the electronic states and the Born dynamical charge Z of the alkaline–earth oxides in the local–density approximation. We investigate the trend of increasing Z values through the series, using band–by–band decompositions and computational experiments performed on fake materials with artificially–modified covalence. The deviations of Z from the nominal value 2 are due to t...

Mixed metal oxides in the nanoscale are of great interest for many aspects of energy related research topics as water splitting, fuel cells and battery technology. The development of scalable, cost-efficient and robust synthetic routes toward well-defined solid state structures is a major objective in this field. While monometallic oxides have been studied in much detail, reliable synthetic rec...

Novel inorganic alkali and alkaline earth hydrides of the f o r m u l a MH *, MH 2 * , and MH X * wherein M is the metal, X , is a halide, and H * comprises a novel high binding energy hydride ion were synthesized in a high temperature gas cell by reaction of atomic hydrogen with a catalyst and MH , MH 2 , or MX corresponding to an alkali metal or alkaline e a r t h metal compound, respectively...

Effects of alkaline earth metal atoms doping in boron hydrides at high pressure are investigated by first-principles calculations. The calculated results showed that with Mg, Ca, Ba, and Sr B8H16 50 GPa is thermodynamically favorable dynamically stable. changes the from a semiconductor to substantial electronic density-of-state around Fermi level. superconductivity doped studied based on electr...

G. Lucovsky 1, 2, , J. G. Hong, C. C. Fulton, Y. Zou, R. J. Nemanich, H. Ade, D. G. Scholm, and J. L. Freeouf 5 1 Department of Physics, North Carolina State University, USA 2 Department of Materials Science & Engineering, North Carolina State University, USA 3 Department of Electrical & Computer Engineering, North Carolina State University, USA 4 Department of Materials Science & Engineering, ...