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First-principles study of the ferroelastic phase transition in CaCl_2
J. A. Valgoma, J. M. Perez-Mato, Alberto Garcia +2
First-principles density-functional calculations within the local-density approximation and the pseudopotential approach are used to study and characterize the ferroelastic phase t…
Two distinct metallic bands associated with monatomic Au wires on the Si(557)-Au surface
Daniel Sanchez-Portal, Julian D. Gale, Alberto Garcia +1
The Si(557)-Au surface, containing monatomic Au wires parallel to the steps, has been proposed as an experimental realization of an ideal one-dimensional metal. In fact, recent pho…
Electric-field induced polarization paths in PZT alloys
L. Bellaiche, A. Garcia, David Vanderbilt
Properties of Pb(Zr_{1-x}Ti_x)O_3 (PZT) for compositions x near the morphotropic phase boundary and under an electric field are simulated using an ab-initio based approach. Applyin…