Javier Montoya's field of study was Ab-initio density functional theory (DFT) calculations, DFPT, high-performance computing, code development. His other interests include the study of new fundamental physical phenomena and new chemistry under extreme conditions of pressure and temperature.
In particular, he has studied the structural and thermodynamic properties of the new family of transition metal di-nitrides (discovered few years ago at the Geophysical Lab.), as well as the high-pressure extended phases of CO2 reported by the groups working in Livermore, California, and in CNR in Florence, Italy.
Javier studied ultra-hardness, superconductivity, and thermodynamical properties of crystalline and amorphous materials, by the use of a wide variety of calculations allowed by state-of-the-art ab-initio computational techniques (e.g. molecular dynamics, e-phonon interaction, IR/Raman vibrational spectra, equations of sate, bands, and elastic constants, among others).
Javier received his Ph.D. from International School for Advanced Studies in Trieste in Italy in 2007. He is a Carnegie Fellow.
High Pressure Polymeric Phases of Carbon Dioxide, PNAS (in press).
Thermodynamical stability of layered structures in compressed CO2, Phys. Rev. B (in press).
Mixed Three-fold and Four-fold Carbon Coordination in Compressed CO2, Phys. Rev. Lett. 100, 163002 (2008).
First-principles investigation of the electron-phonon interaction in OsN2: Theoretical prediction of superconductivity mediated by N-N covalent
bonds, Phys. Rev. B 77, 092504 (2008).
OsN2: Crystal structure and electronic properties, Appl. Phys. Lett. 90, 011909 (2007).
Interstitial dinitrogen makes PtN2 an insulating hard solid, Phys. Rev. B 73, 153102 (2006).