Staff directory Oswaldo Dieguez Lopez

Oswaldo Dieguez Lopez

Visiting Professor
Tel Aviv University
oswaldo.dieguez(ELIMINAR)@icn2.cat
Theory and Simulation

Publications

2020

  • Supertetragonal Phases of Perovskite Oxides: Insights from Electronic Structure Calculations

    Cohen N., Diéguez O. Israel Journal of Chemistry; 2020. 10.1002/ijch.201900135. IF: 2.220

    We review some of the insights that electronic-structure calculations has brought about the properties of the materials with the largest electric polarization known – supertetragonal perovskite oxides. These are materials whose structure corresponds to a perovskite that has been substantially strechted along one of its pseudocubic axes. They grow in different forms: bulk crystals (such as BiCoO3), epitaxial films (such as BiFeO3), nanowires whose inside is under negative pressure (such as PbTiO3), and others. Electronic structure calculations based on density-functional theory have revealed that supertetragonality potentially exist for many perovskite oxides under the right conditions, and they have helped explain why some of those conditions are easy to reach for some of the materials of the family, but not for others. © 2020 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim


2008

  • The SIESTA method; Developments and applicability

    Artacho E., Anglada E., Diéguez O., Gale J.D., García A., Junquera J., Martin R.M., Ordejón P., Pruneda J.M., Sánchez-Portal D., Soler J.M. Journal of Physics Condensed Matter; 20 (6, 064208) 2008. 10.1088/0953-8984/20/6/064208.

    Recent developments in and around the SIESTA method of first-principles simulation of condensed matter are described and reviewed, with emphasis on (i) the applicability of the method for large and varied systems, (ii) efficient basis sets for the standards of accuracy of density-functional methods, (iii) new implementations, and (iv) extensions beyond ground-state calculations. © 2008 IOP Publishing Ltd.