| dc.contributor.author | Zwanziger, J. W. | en_US |
| dc.date.accessioned | 2013-08-12T17:59:15Z | |
| dc.date.available | 2013-08-12T17:59:15Z | |
| dc.date.issued | 2009 | en_US |
| dc.identifier.citation | Zwanziger, J. W.. 2009. "First-principles study of the nuclear quadrupole resonance parameters and orbital ordering in
LaTiO3.." Physical Review B: Condensed Matter and Materials Physics 79(3): 0331121-033112/4. doi:10.1103/PhysRevB.79.033112 | en_US |
| dc.identifier.issn | 1098-0121 | en_US |
| dc.identifier.uri | http://dx.doi.org/10.1103/PhysRevB.79.033112 | en_US |
| dc.identifier.uri | http://hdl.handle.net/10222/31114 | |
| dc.description.abstract | The electronic structure of the distorted perovskite LaTiO3 is studied using d.-functional
theory, implemented with a projector-augmented wave formalism together with the local-d. approxn.
plus Hubbard U-parameter (LDA+U) model. Various exptl. detd. quantities, including the
antiferromagnetic ordering and spin moments and elec. field gradients at the lanthanum and titanium
sites, are well reproduced. It is found that the excess spin d. on the titanium sites, which
accounts for the antiferromagnetism, is very well described by the conjectured dxy+dyz+dzx orbital
configuration. | en_US |
| dc.relation.ispartof | Physical Review B: Condensed Matter and Materials Physics | en_US |
| dc.title | First-principles study of the nuclear quadrupole resonance parameters and orbital ordering in
LaTiO3. | en_US |
| dc.title.alternative | Section Title: Magnetic Phenomena | en_US |
| dc.type | article | en_US |
| dc.identifier.volume | 79 | en_US |
| dc.identifier.issue | 3 | en_US |
| dc.identifier.startpage | 0331121 | en_US |
| dc.rights.holder | ©2009 American Physical Society | |
