D. Pechkis

most citedFirst-principles calculations of

^{17}

O NMR chemical shielding in Pb(Zr

_{1/2}

_{1/2}

_{3}

and Pb(Mg

_{1/3}

_{2/3}

_{3}

: linear dependence on transition-metal/oxygen bond lengths

5 citations · 8 across the 2 of their papers we have counts for

collaborators

2 papers

cond-mat.mtrl-sci2011★ 5 cited

First-principles calculations of $^{17}$ O NMR chemical shielding in Pb(Zr $_{1/2}$ Ti $_{1/2}$ )O $_{3}$ and Pb(Mg $_{1/3}$ Nb $_{2/3}$ )O $_{3}$ : linear dependence on transition-metal/oxygen bond lengths

Daniel L. Pechkis, Eric J. Walter, Henry Krakauer

First-principles density functional theory (DFT) oxygen chemical shift tensors were calculated for A(B,B $^{'}$ )O $_{3}$ perovskite alloys Pb(Zr $_{1/2}$ Ti $_{1/2}$ )O $_{3}$ (PZT) and…

cond-mat.mtrl-sci2009★ 3 cited

High sensitivity of 17O NMR to p-d hybridization in transition metal perovskites: first principles calculations of large anisotropic chemical shielding

Daniel L. Pechkis, Eric J. Walter, Henry Krakauer

A first principles embedded cluster approach is used to calculate O chemical shielding tensors, sigma, in prototypical transition metal oxide ABO_3 perovskite crystals. Our princip…

First-principles calculations of 17O NMR chemical shielding in Pb(Zr1/2​Ti1/2​)O3​ and Pb(Mg1/3​Nb2/3​)O3​: linear dependence on transition-metal/oxygen bond lengths

High sensitivity of 17O NMR to p-d hybridization in transition metal perovskites: first principles calculations of large anisotropic chemical shielding

First-principles calculations of $^{17}$ O NMR chemical shielding in Pb(Zr $_{1/2}$ Ti $_{1/2}$ )O $_{3}$ and Pb(Mg $_{1/3}$ Nb $_{2/3}$ )O $_{3}$ : linear dependence on transition-metal/oxygen bond lengths