Abinitioelectric-field gradients and electron densities atAl27,

Dale W. Mitchell

¹

,

T. P. Das

²

,

W. Potzel

³

et al.

Effects of Fe substitution on the electronic, transport, and magnetic properties of ZnGa2O4: A systematic ab initio study

“…Alternatively, assuming a nuclear quadrupole moment of 0.2 barn, as calculated in ref. 29 , the EFG is 2.5 V/cm 2 . When Fe is substituted into an A site no EFG develops due to the spherical local symmetry at the nucleus.…”

Calculation of bridging oxygen quadrupolar coupling parameters in alkali silicates: A combined ab initio investigation

“…With the continued improvement of computational resources it has become increasingly common to use ab initio quantum methods for predicting the electronic structure in crystalline materials [1][2][3][4][5][6][7][8][9][10][11][12][13]. These methods are also extremely useful for interpreting experimental results, such as the NMR spectra of solids, particularly for materials or nuclei where it is difficult to obtain experimental results and establish clear relationships between structural parameters and measurable NMR parameters.…”

Point-ion versus density functional calculations of electric field gradients in ordered GaInP2

“…Before performing the EFG calculations for the CuPt ordered structure of GaInP 2 , we tested our procedure by calculating the Al EFG in ZnAl 2 O 4 . We chose this system because accurate experimental data [18][19][20] In the study of GaInP 2 , a local orbital extension 12 is applied to the full-potential LAPW method. Local orbitals are used to treat accurately the extended Ga 3d and In 4d semicore states.…”