Electric field gradient in Cu2O from band structure calculations

1989 ◽  
Vol 52 (2) ◽  
pp. 153-159 ◽  
Author(s):  
P. Blaha ◽  
K. Schwarz
Keyword(s):  
Band Structure ◽  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Band Structure Calculations ◽  
Structure Calculations

Self-Consistent Supercell Band-Structure Calculations for the Investigation of the Electric Field Gradient at Impurity Sites in Cd Metal

1987 ◽  
Vol 42 (11) ◽  
pp. 1321-1326 ◽  
Author(s):  
P. C. Schmidt ◽  
Al. Weiss ◽  
S. Cabus ◽  
J. Küber
Keyword(s):  
Band Structure ◽  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Band Structure Calculations ◽  
Densities Of States ◽  
Experimental Findings ◽  
Impurity Sites ◽  
Structure Calculations ◽  
Theoretical Results

The electric field gradient (EFG) at the nuclei of the 5 sp impurities In, Sn, Sb, I and Xe in Cd metal is investigated on the basis of supercell band structure calculations of Cd15M(M = In , . . . , Xe). The theoretical results show the same trend as the experimental findings. The differences in the EFG for different impurities are related to the charge distribution and partial densities of states.

scholarly journals Electric Field Gradient at Nb Site in the Intermetallic Compounds Nb3X (X = AI, In, Si, Ge, Sn) Measured by PAC

2000 ◽  
Vol 55 (1-2) ◽  
pp. 41-44
Author(s):  
A. C. Junqueira ◽  
A. W. Carbonari ◽  
J. Mestnik Filho ◽  
R. N. Saxena
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Intermetallic Compounds ◽  
Field Gradient ◽  
Perturbed Angular Correlation ◽  
Linear Temperature Dependence ◽  
Linear Temperature ◽  
Cubic Metals ◽  
Universal Correlation ◽  
Structure Calculations

The electric field gradient (efg) at the Nb site in the intermetallic compounds Nb3X (X = Al, In, Si, Ge, Sn) was measured by the Perturbed Angular Correlation (PAC) method using the well-known gamma-gamma cascade of 133 -482 keV in 181Ta from the β- decay of 181Hf, substituting approximately 0.1 atom percent of Nb. The PAC results show that Vzz drops by nearly 40% when X changes from Al to In, and by about 25% when X changes from Si to Ge and Sn. This behavior is most probably related to the change in the degree of sp hybridization in these compounds. The Vzz values of the studied compounds do not follow the well known universal correlation for the efg's in non-cubic metals but the observed trend is well reproduced by results of ab-initio electronic structure calculations. In the case of Nb3 Al a linear temperature dependence of the quadrupole frequencies was observed in the temperature range of 6.5 to 1210 K.

Charge distribution and electric field gradients in YBa2Cu3O7 by band structure calculations

1990 ◽  
Vol 38 (S24) ◽  
pp. 339-347 ◽  
Author(s):  
Karlheinz Schwarz ◽  
Peter Blaha ◽  
Claudia Ambrosch-Draxl
Keyword(s):  
Band Structure ◽  
Electric Field ◽  
Charge Distribution ◽  
Electric Field Gradients ◽  
Field Gradients ◽  
Band Structure Calculations ◽  
Structure Calculations

scholarly journals Theoretical Study of the Electric Field Gradient in Silver Iodide

1992 ◽  
Vol 47 (1-2) ◽  
pp. 182-188
Author(s):  
G. Frantz ◽  
R. Leiberich ◽  
P. C. Schmidt
Keyword(s):  
Band Structure ◽  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Point Charge ◽  
Cluster Approach ◽  
Point Charge Model ◽  
Hartree Fock ◽  
Charge Model ◽  
Theoretical Results

AbstractThe electric field gradient (EFG) in hexagonal Agl at the iodine site is studied theoretically by three different procedures, namely the point charge model, the Hartree-Fock cluster approach, and the augmented plane wave band structure procedure. A comparison is made for the electronic charge distribution and the sizes of the various contributions to the EFG obtained by the different procedures. From the point charge model and the Hartree-Fock cluster approach one gets almost the same result for the EFG, q = +0.743 • 1021 V/m2 and +0.816 • 1021 V/m2 respectively. Only a rather preliminary result of q = +0.393 • 1021 V/m2 is found by the band structure calculation to be compared with the experimental value of qexp= ±0.415 • 1021 V/m2 . The confidence limits of the theoretical results are discussed, including possible ways to bridge the gap between the theoretical results by different methods and experiment. Both the cluster and the band structure calculations are shown to support an ionic model for hexagonal Agl with some overlap between the charge distributions on neighboring ions.

Electronic structure and electric field gradient calculations for the Zr2Ni intermetallic compound

2009 ◽  
Vol 100 (9) ◽  
pp. 1239-1241
Author(s):  
A. Umićević ◽  
J. Belošević-Čavor ◽  
V. Koteski ◽  
B. Cekić ◽  
V. Ivanovski
Keyword(s):  
Electronic Structure ◽  
Intermetallic Compound ◽  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient

Real-space method for calculation of the electric field gradient: comparison with k-space results

1990 ◽  
Vol 2 (1) ◽  
pp. 149-158 ◽  
Author(s):  
M Methfessel ◽  
S Frota-Pessoa
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Real Space ◽  
Space Method

scholarly journals Fermi surface of the skutterudite CoSb3 : Quantum oscillations and band-structure calculations

2021 ◽  
Vol 103 (8) ◽  
Author(s):  
M. Naumann ◽  
P. Mokhtari ◽  
Z. Medvecka ◽  
F. Arnold ◽  
M. Pillaca ◽  
...  
Keyword(s):  
Band Structure ◽  
Fermi Surface ◽  
Quantum Oscillations ◽  
Band Structure Calculations ◽  
Structure Calculations

Spontaneous electric polarization and electric field gradient in hybrid improper ferroelectrics: insights and correlations

2021 ◽  
Author(s):  
Samuel Silva dos Santos ◽  
Michel L. Marcondes ◽  
Ivan P. Miranda ◽  
Pedro Rocha-Rodrigues ◽  
Lucy Vitória Credidio Assali ◽  
...  
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Ab Initio ◽  
Field Gradient ◽  
Electric Polarization ◽  
Double Perovskites

An ab-initio study for several hybrid improper ferroelectric (HIF) materials in the Ruddlesden-Popper phases and double perovskites structures is here presented. The focus is on the correlation between the electric...

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