86 citations · 404 across the 17 of their papers we have counts for
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Calculation of the Band Gap Energy of Ionic Crystals
A. Aguado, A. Ayuela, J. M. Lopez +2
The band gap of alkali halides, alkaline-earth oxides, Al2O3 and SiO2 crystals has been calculated using the Perturbed-Ion model supplemented with some assumptions for the treatmen…
Orbital-Free Molecular Dynamics Simulations of Melting in Na8 and Na20: Melting in Steps
Andres Aguado, Jose M. Lopez, Julio A. Alonso +1
The melting-like transitions of Na8 and Na20 are investigated by ab initio constant energy molecular dynamics simulations, using a variant of the Car-Parrinello method which employ…
Structures and Stabilities of Doubly-charged (MgO)nMg2+ (n=1-29) Cluster Ions
Andres Aguado, Francisco Lopez-Gejo, Jose M. Lopez
Ab initio perturbed ion plus polarization calculations are reported for doubly-charged nonstoichiometric (MgO)nMg2+ (n=1-29) cluster ions. We consider a large number of isomers wit…
Lattice Distortions Around a Tl+ Impurity in NaI:Tl+ and CsI:Tl+ Scintillators. An Ab Initio Study Involving Large Active Clusters
Andres Aguado, Andres Ayuela, Jose M. Lopez +1
Ab initio Perturbed Ion cluster-in-the-lattice calculations of the impurity centers NaI:Tl+ and CsI:Tl+ are pressented. We study several active clusters of increasing complexity an…
Ab initio calculations of structures and stabilities of (NaI)_nNa+ and (CsI)_nCs+ cluster ions
A. Aguado, A. Ayuela, J. M. Lopez +1
Ab initio calculations using the Perturbed Ion model, with correlation contributions included, are presented for nonstoichiometric (NaI)_nNa+ and (CsI)_nCs+ (n=1-14) cluster ions.…