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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 ...
The effects of boron impurity atoms on nickel Σ 5 (012) grain boundary by first principles calculations
Ab-initio calculation Stress corrosion cracking Tensile test
2010/2/4
Purpose: Impurity atoms in the grain boundary can be responsible for embrittlement or they can strengthen a material. In this work, we have modeled the effect of B impurity on Σ 5 (012) symmetrical ti...