Refinement of Borate Structures from11B MAS NMR Spectroscopy and Density Functional Theory Calculations of11B Electric Field Gradients

2005 ◽  
Vol 109 (9) ◽  
pp. 1989-1997 ◽  
Author(s):  
Michael Ryan Hansen ◽  
Georg K. H. Madsen ◽  
Hans J. Jakobsen ◽  
Jørgen Skibsted
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Electric Field ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Mas Nmr ◽  
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 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

Tunable electronic properties of the dynamically stable layered mineral Pt2HgSe3 (Jacutingaite)

2020 ◽  
Vol 22 (42) ◽  
pp. 24471-24479 ◽  
Author(s):  
Asadollah Bafekry ◽  
Catherine Stampfl ◽  
Chuong Nguyen ◽  
Mitra Ghergherehchi ◽  
Bohayra Mortazavi
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Biaxial Strain ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Out Of Plane ◽  
Strain Layer

Density functional theory calculations are performed in order to study the structural and electronic properties of monolayer Pt2HgSe3. Effects of uniaxial and biaxial strain, layer thickness, electric field and out-of-plane pressure on the electronic properties are systematically investigated.

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.

Tuning the electronic properties and work functions of graphane/fully hydrogenated h-BN heterobilayers via heteronuclear dihydrogen bonding and electric field control

2016 ◽  
Vol 18 (24) ◽  
pp. 16386-16395 ◽  
Author(s):  
Qiuhua Liang ◽  
Junke Jiang ◽  
Ruishen Meng ◽  
Huaiyu Ye ◽  
Chunjian Tan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dihydrogen Bonding ◽  
Field Control ◽  
Work Functions

The electronic properties and work functions of graphane/fully hydrogenated h-BN heterobilayers were studied by using density functional theory calculations.

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