scholarly journals 11B and 23Na solid-state NMR and density functional theory studies of electric field gradients at boron sites in ulexite

CrystEngComm ◽  
2013 ◽  
Vol 15 (43) ◽  
pp. 8739 ◽  
Author(s):  
Bing Zhou ◽  
Vladimir K. Michaelis ◽  
Scott Kroeker ◽  
John E. C. Wren ◽  
Yefeng Yao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Electric Field ◽  
Solid State Nmr ◽  
Density Functional ◽  
Electric Field Gradients ◽  
Functional Theory ◽  
Field Gradients

Electric Field Gradient in Aluminium due to Vacancy and Muon

1992 ◽  
Vol 47 (1-2) ◽  
pp. 45-48
Author(s):  
M. J. Ponnambalam
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Density Functional ◽  
Near Neighbour ◽  
Electric Field Gradients ◽  
Functional Theory ◽  
Field Gradients ◽  
Analytic Expression ◽  
Valence Effect ◽  
Good Agreement

AbstractThe electric field gradients (EFG) in aluminium due to a monovacancy and the interstitial muon are evaluated. The valence effect EFG qv is calculated using perturbed electron density δn(r)values obtained from density functional theory in an analytic expression which is valid at all distances from the impurity. The size effect EFG qs is evaluated using a new oscillatory form for the near neighbour (nn) displacements. The numerical values of qs are computed using fractional nn displacements available in the literature. For the total EFG good agreement with experiment is obtained without the use of any parameter.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals CO2 activation through silylimido and silylamido zirconium hydrides supported on N-donor chelating SBA15 surface ligands

2016 ◽  
Vol 52 (12) ◽  
pp. 2577-2580 ◽  
Author(s):  
Farhan Ahmad Pasha ◽  
Anissa Bendjeriou-Sedjerari ◽  
Edy Abou-Hamad ◽  
Kuo-Wei Huang ◽  
Jean-Marie Basset
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Co2 Activation ◽  
Functional Theory ◽  
Surface Ligands ◽  
Different Types ◽  
Zirconium Hydrides

Density functional theory calculations and 2D 1H–13C HETCOR solid state NMR spectroscopy prove that CO2 can be used to probe, by its own reactivity, different types of N-donor surface ligands on SBA15-supported ZrIV hydrides: [(Si–O–)(Si–N)[Zr]H] and [(Si–NH–)(Si–X–)[Zr]H2] (XO or NH).

Electric Field Gradient Calculations of Various Borides

1996 ◽  
Vol 51 (5-6) ◽  
pp. 527-533 ◽  
Author(s):  
K. Schwarz ◽  
H. Ripplinger ◽  
P. Blaha
Keyword(s):  
Electric Field ◽  
First Principles ◽  
Density Functional ◽  
The Self ◽  
Full Potential ◽  
Electric Field Gradients ◽  
Charge Density Distribution ◽  
Functional Theory ◽  
Field Gradients ◽  
Self Consistent

Abstract A first-principles method for the computation of electric field gradients (EFG) is illustrated for various borides. It is based on energy band calculations using the full-potential linearized aug-mented plane wave (LAPW) method within density functional theory. From the self-consistent charge density distribution the EFG is obtained without further approximations by numerically solving Poisson's equation. The dependence of the EFG on structure, chemical composition or substitution is demonstrated for the diborides MB2 (with M = Ti, V, Cr, Zr, Nb, Mo, and Ta), the hexaborides (CaB6, SrB6 and BaB6) and boron carbide which is closely related to α-boron.

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