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UNIVERSITY PARK, Pa. -- Understanding how atoms "glide" and "climb" on the surface of 2D crystals like tungsten disulphide may pave the way for researchers to develop materials with unusual or unique ...
Energy density in density functional theory: Application to crystalline defects and surfaces
Energy density density functional theory crystalline defects surfaces
2010/11/25
We propose a method to decompose the total energy of a supercell containing defects into
contributions of individual atoms, using the energy density formalism within density functional
theory. The s...