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Collective rotations in oxides
Emilio Artacho, Kanwal G. Singh, Guillermo Gomez-Santos
Based on bond arguments, a Hamiltonian is introduced to describe the fundamental physics of the collective rotations of oxygen atoms in oxides. Values for the relevant material par…
Low-energy quantum dynamics of atoms at defects. Interstitial oxygen in silicon
Rafael Ramirez, Carlos P. Herrero, Emilio Artacho +1
The problem of the low-energy highly-anharmonic quantum dynamics of isolated impurities in solids is addressed by using path-integral Monte Carlo simulations. Interstitial oxygen i…
Selfconsistent order-N density-functional calculations for very large systems
Pablo Ordejon, Emilio Artacho, Jose M. Soler
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It…