计算凝聚态物理研究组

We have studied hydrogen adsorption on the Mg(0001) surface under biaxial strain, using density-functional theory calculations. A phase diagram is obtained for an intuitive sense of how the strain and hydrogen chemical potential affect the structural stabilities of Mg-H system.During ......

There is a striking evolution of boron nanostructures with the increasing size confirmed by experimentalists and theorists, due to the electron deficiency. Computational prediction of B80 suggests that a triangular boron lattice with proper vacancies should be more stable, leading ......