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First-principles calculations of the electronic structure of open-shell condensed matter systems
First-principles calculations electronic structure open-shell matter systems
2012/2/24
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure ...
Electronic structure of boron-doped diamond with B–H complex and B pair
superconductivity diamond B–H complex boron pair
2010/10/12
The electronic structure of boron–hydrogen complex and boron pair in diamond are studied by
first-principles density-functional calculations with supercell models. The electronic structure
calculate...