title: First-principles calculations within periodic boundary conditions of the NMR shielding tensor for a transition metal nucleus in a solid state system: The example of 51V in AlVO4.
abstract: We present the first density functional theory based calculations of NMR shielding parameters for a transition metal nucleus using periodic boundary conditions. These calculations employ the gauge-including projected augmented-wave pseudopotential approach. The quality of this method is discussed by comparing experimental and calculated chemical shift tensor eigenvalues for the quadrupolar 51V nucleus in the diamagnetic solid-state compound AlVO4. Furthermore, the combination of shielding tensor with fast and accurate projector augmented-wave electric field gradient tensor calculations allows us to determine the relative orientation of these two tensors.
authors.forename: L
authors.initials: L
authors.lastname: Truflandier
authors.forename: M
authors.initials: M
authors.lastname: Paris
authors.forename: C
authors.initials: C
authors.lastname: Payen
authors.forename: F
authors.initials: F
authors.lastname: Boucher