1.1k citations · 2.6k across the 15 of their papers we have counts for
15 papers
Negative differential resistance in scanning tunneling microscopy: simulations on C-based molecular overlayers
Frederico D. Novaes, Manuel Cobian, Alberto Garcia +3
We determine the conditions in which negative differential resistance (NDR) appears in the C-based molecular device of [Phys. Rev. Lett. {\bf 100}, 036807 (2008)] by means o…
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…
Zigzag equilibrium structure in monatomic wires
Daniel Sanchez-Portal, Emilio Artacho, Javier Junquera +2
We have applied first-principles density-functional calculations to the study of the energetics, and the elastic and electronic properties of monatomic wires of Au, Cu, K, and Ca i…
Devonshire-Landau free energy of BaTiO3 from first principles
Jorge Iniguez, S. Ivantchev, J. M. Perez-Mato +1
We have studied the Devonshire-Landau potential underlying the phase transition sequence of BaTiO3 using the first-principles effective Hamiltonian of Zhong, Vanderbilt, and Rabe […