Electric field gradients from first-principles and point-ion calculations

E. P. Stoll; P. F. Meier; T. A. Claxton

doi:10.1103/physrevb.65.064532

Electric field gradients from first-principles and point-ion calculations

Physical Review B ◽

10.1103/physrevb.65.064532 ◽

2002 ◽

Vol 65 (6) ◽

Cited By ~ 11

Author(s):

E. P. Stoll ◽

P. F. Meier ◽

T. A. Claxton

Keyword(s):

Electric Field ◽

First Principles ◽

Electric Field Gradients ◽

Field Gradients

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First-principles calculation of electric field gradients and hyperfine couplings in YBa2Cu3O7

The European Physical Journal B ◽

10.1007/s100510170077 ◽

2001 ◽

Vol 23 (1) ◽

pp. 3-15 ◽

Cited By ~ 13

Author(s):

S. Renold ◽

S. Pliberšek ◽

E.P. Stoll ◽

T.A. Claxton ◽

P.F. Meier

Keyword(s):

Electric Field ◽

First Principles ◽

First Principles Calculation ◽

Electric Field Gradients ◽

Field Gradients ◽

Hyperfine Couplings

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Electric Field Gradient Calculations of Various Borides

Zeitschrift für Naturforschung A ◽

10.1515/zna-1996-5-627 ◽

1996 ◽

Vol 51 (5-6) ◽

pp. 527-533 ◽

Cited By ~ 5

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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Probing theYD3structure by2HNMR electric-field gradients: A comparison with first-principles calculations

Physical Review B ◽

10.1103/physrevb.64.214110 ◽

2001 ◽

Vol 64 (21) ◽

Cited By ~ 31

Author(s):

O. J. Żogał ◽

W. Wolf ◽

P. Herzig ◽

A. H. Vuorimäki ◽

E. E. Ylinen ◽

...

Keyword(s):

Electric Field ◽

First Principles ◽

First Principles Calculations ◽

Electric Field Gradients ◽

Field Gradients

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Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory

Intermetallics ◽

10.1016/j.intermet.2016.12.023 ◽

2017 ◽

Vol 84 ◽

pp. 112-120 ◽

Cited By ~ 3

Author(s):

S.K. Dey ◽

C.C. Dey ◽

S. Saha ◽

J. Belošević-Čavor

Keyword(s):

Density Functional Theory ◽

Electric Field ◽

Intermetallic Compounds ◽

Angular Correlation ◽

First Principles ◽

Density Functional ◽

Perturbed Angular Correlation ◽

Electric Field Gradients ◽

Functional Theory ◽

Field Gradients

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First-Principles Calculation of Electric Field Gradients in Metals, Semiconductors, and Insulators

Applied Magnetic Resonance ◽

10.1007/s00723-008-0080-1 ◽

2008 ◽

Vol 33 (4) ◽

pp. 447-456 ◽

Cited By ~ 17

Author(s):

J. W. Zwanziger ◽

M. Torrent

Keyword(s):

Electric Field ◽

First Principles ◽

First Principles Calculation ◽

Electric Field Gradients ◽

Field Gradients

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Electric field gradients in 2H–NbSe2: 93Nb NMR measurements and first-principles calculations

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/abbc6a ◽

2020 ◽

Vol 33 (4) ◽

pp. 045404

Author(s):

Zefang Li ◽

Xuekui Xi ◽

Jie Chen ◽

Enke Liu ◽

Guangheng Wu ◽

...

Keyword(s):

Electric Field ◽

First Principles ◽

First Principles Calculations ◽

Electric Field Gradients ◽

Field Gradients

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First principles study of structural properties and electric field gradients in kaolinite

Applied Clay Science ◽

10.1016/j.clay.2018.12.013 ◽

2019 ◽

Vol 169 ◽

pp. 67-73 ◽

Cited By ~ 4

Author(s):

Diego Richard ◽

Nicolás M. Rendtorff

Keyword(s):

Electric Field ◽

Structural Properties ◽

First Principles ◽

Electric Field Gradients ◽

First Principles Study ◽

Field Gradients

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First-principles study of electric-field gradients at the Cd site for neutral hydrogen-cadmium complexes in crystalline silicon

Physical Review B ◽

10.1103/physrevb.57.14580 ◽

1998 ◽

Vol 57 (23) ◽

pp. 14580-14583 ◽

Cited By ~ 1

Author(s):

M. A. Caravaca ◽

R. A. Casali ◽

C. O. Rodriguez

Keyword(s):

Electric Field ◽

First Principles ◽

Crystalline Silicon ◽

Neutral Hydrogen ◽

Electric Field Gradients ◽

Cadmium Complexes ◽

First Principles Study ◽

Field Gradients

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First-principles investigations forYH3(YD3): Energetics, electric-field gradients, and optical properties

Physical Review B ◽

10.1103/physrevb.66.224112 ◽

2002 ◽

Vol 66 (22) ◽

Cited By ~ 18

Author(s):

W. Wolf ◽

P. Herzig

Keyword(s):

Optical Properties ◽

Electric Field ◽

First Principles ◽

Electric Field Gradients ◽

Field Gradients

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Electric field gradients at 181Ta probe in ZrNi: Results from perturbed angular correlation and first-principles calculations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2015.02.008 ◽

2015 ◽

Vol 82 ◽

pp. 10-16 ◽

Cited By ~ 2

Author(s):

C.C. Dey ◽

Rakesh Das ◽

S.K. Srivastava

Keyword(s):

Electric Field ◽

Angular Correlation ◽

First Principles ◽

Perturbed Angular Correlation ◽

First Principles Calculations ◽

Electric Field Gradients ◽

Field Gradients

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