4 papers
Atomic size effect in impurity indued grain boundary embrittlement
W. T. Geng, A. J. Freeman, G. B. Olson
Bismuth segregated to the grain boundary in Cu is known to promote brittle fracture of this material. Recently, Schweinfest et al. reported first-principles quantum mechanical calc…
Pressure effects on the electronic properties and superconductivity in the -pyrochlore oxides: OsO ( = Na, K, Rb, Cs)
R. Saniz, A. J. Freeman
We present a first-principles study of the electronic structure and superconducting parameters of the compounds OsO ( = Na, K, Rb, and Cs) and at ambient and applied…
Role of structural relaxations, chemical substitutions and polarization fields on the potential line-up in [0001] wurtzite GaN/Al systems
S. Picozzi, G. Profeta, A. Continenza +2
First-principles full-potential linearized augmented plane wave (FLAPW) calculations are performed to clarify the role of the interface geometry on piezoelectric fields and on pote…
New features of dislocation structures arising from lattice discreteness
Oleg N. Mryasov, Yu. N. Gornostyrev, A. J. Freeman
New aspects of a relation between lattice and dislocation structures are examined within a physically transparent theoretical scheme. Predicted features originating from the lattic…