Showing 1–19 of 19 results
/ Date/ Name
Jan 15, 2004Short range repulsive interatomic interactions in energetic processes in solidsApr 19, 2004Intrinsic point defects and volume swelling in ZrSiO4 under irradiationOct 28, 2004Energetics of intrinsic point defects in ZrSiO$_4$Aug 14, 2020Metallic Diluted Dimerization in VO2 TweedsDec 12, 2020Electron-hole response function of transition metal trichalcogenides NbSe$_3$ and monoclinic-TaS$_3$Oct 9, 2009Band selection and disentanglement using maximally-localized Wannier functions: the cases of Co impurities in bulk copper and the Cu (111) surfaceJan 7, 2022Dynamic control of octahedral rotation in perovskites by defect engineeringJun 1, 2020SIESTA: recent developments and applicationsJul 7, 2025Quantum transport in nitrogen-doped nanoporous graphenesNov 21, 2021Competition between Ta-Ta and Te-Te bonding leading to the commensurate charge density wave in TaTe4Sep 17, 2021The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equationsJan 20, 2017Oxygen reduction mechanisms in nanostructured La0.8Sr0.2MnO3 cathodes for Solid Oxide Fuel CellsMay 29, 2012Ab initio study of helium and hydrogen interactions in $α$-FeSep 17, 2001ab inito local vibrational modes of light impurities in siliconApr 5, 2005First-principles study of structural, elastic, and bonding properties of pyrochloresJun 13, 2007Electronic stopping power in insulators from first principlesFeb 4, 2010Origin of half-semimetallicity induced at interfaces of C-BN heterostructuresMay 2, 2007Ferrodistortive instability at the (001) surface of half-metallic manganitesNov 3, 2011Native defects in hybrid C/BN nanostructures