Orientation of the main axis of the electric field gradient at the iron nucleus in some iron doped copper oxide compounds

1990 ◽  
Vol 55 (1-4) ◽  
pp. 1261-1265 ◽  
Author(s):  
P. Dalmas De Réotier ◽  
P. Vulliet ◽  
A. Yaouanc ◽  
P. Chaudouët ◽  
J. P. Sénateur ◽  
...  
Keyword(s):  
Electric Field ◽  
Copper Oxide ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Main Axis ◽  
Iron Nucleus ◽  
Iron Doped

The electric field gradient in natural iron-doped chrysoberyl Al2BeO4 and sinhalite MgAlBO4 single crystals

2011 ◽  
Vol 38 (10) ◽  
pp. 787-799 ◽  
Author(s):  
Werner Lottermoser ◽  
Günther J. Redhammer ◽  
Sven-Ulf Weber ◽  
Fred Jochen Litterst ◽  
Gerold Tippelt ◽  
...  
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Single Crystals ◽  
Field Gradient ◽  
Natural Iron ◽  
Iron Doped

AN ANOMALISM OF THE ELECTRIC FIELD GRADIENT AROUND IRON NUCLEUS OBSERVED IN POLYCHLORINATED FERROCENES

1976 ◽  
Vol 5 (11) ◽  
pp. 1257-1258 ◽  
Author(s):  
Izumi Motoyama ◽  
Noriko Shimojima ◽  
Sei-ichiro Iijima ◽  
Hirotoshi Sano
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Iron Nucleus

The Orientation of the Electric Field Gradient Tensor in CO-Liganded Myoglobin

1977 ◽  
Vol 32 (7-8) ◽  
pp. 507-512 ◽  
Author(s):  
F. Parak ◽  
U. F. Thomanek ◽  
D. Bade ◽  
B. Wintergerst
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Principal Axis ◽  
Sperm Whale ◽  
Electric Field Gradient Tensor ◽  
Iron Nucleus ◽  
Singlet Ground State ◽  
Gradient Tensor ◽  
Sperm Whale Myoglobin

Abstract The EFG-tensor at the position of the Fe-atom of CO-liganded sperm whale myoglobin has been investigated by nuclear γ-resonance absorption experiments on single crystals. In addition the tem­ perature dependence of the quadrupole splitting of the 14.4 keV level of the iron nucleus was measured. An unambiguous solution for the magnitude and the orientation of the field gradient tensor could only be obtained with the assumption that a C2-axis perpendicular to the haem plane is one principal axis of the electric field gradient tensor. Within this solution the electronic struc­ture of the iron is described by a singlet ground state with ηz = 0.75 and the largest EFG component perpendicular to the haem plane.

Electric field gradient on the iron nucleus caused by the formation of an oxalate bridge in chelate ferrooxalato complexes

1975 ◽  
Vol 15 (4) ◽  
pp. 535-538
Author(s):  
A. A. Medvinskii ◽  
V. I. Poshevnev
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Iron Nucleus

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

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...

AlN Nanotubes: A DFT Study of Al-27 and N-14 Electric Field Gradient Tensors

2007 ◽  
Vol 62 (12) ◽  
pp. 711-715 ◽  
Author(s):  
Ahmad Seif ◽  
Mahmoud Mirzaei ◽  
Mehran Aghaie ◽  
Asadollah Boshra
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Density Functional ◽  
Quadrupole Coupling Constant ◽  
Basis Set ◽  
Basis Sets ◽  
B3lyp Method ◽  
Package Program ◽  
Nqr Parameters

Density functional theory (DFT) calculations were performed to calculate the electric field gradient (EFG) tensors at the sites of aliminium (27Al) and nitrogen (14N) nuclei in an 1 nm of length (6,0) single-walled aliminium nitride nanotube (AlNNT) in three forms of the tubes, i. e. hydrogencapped, aliminium-terminated and nitrogen-terminated as representatives of zigzag AlNNTs. At first, each form was optimized at the level of the Becke3,Lee-Yang-Parr (B3LYP) method, 6-311G∗∗ basis set. After, the EFG tensors were calculated at the level of the B3LYP method, 6-311++G∗∗ and individual gauge for localized orbitals (IGLO-II and IGLO-III) types of basis sets in each of the three optimized forms and were converted to experimentally measurable nuclear quadrupole resonance (NQR) parameters, i. e. quadrupole coupling constant (qcc) and asymmetry parameter (ηQ). The evaluated NQR parameters revealed that the considered model of AlNNT can be divided into four equivalent layers with similar electrostatic properties.With the exception of Al-1, all of the three other Al layers have almost the same properties, however, N layers show significant differences in the magnitudes of the NQR parameters in the length of the nanotube. Furthermore, the evaluated NQR parameters of Al-1 in the Al-terminated form and N-1 in the N-terminated form revealed the different roles of Al (base agent) and of N (acid agent) in AlNNT. All the calculations were carried out using the GAUSSIAN 98 package program.

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
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