The Breathing Mode of BaBiO3: Electric Field Gradient and Total Energy Calculations

1994 ◽  
Vol 49 (1-2) ◽  
pp. 129-132 ◽  
Author(s):  
P. Blaha ◽  
K. Schwarz ◽  
P. Dufek ◽  
G. Vielsack ◽  
W. Weber
Keyword(s):  
Electric Field ◽  
Full Potential ◽  
Electric Field Gradients ◽  
Augmented Plane Wave ◽  
Breathing Mode ◽  
Field Gradients ◽  
Total Energies ◽  
Linearized Augmented Plane Wave ◽  
Structure Calculations ◽  
Oxygen Site

Abstract We present ab initio full-potential linearized augmented plane wave (LAPW) band structure calculations for BaBiO3. We focus on total energies and electric field gradients at the oxygen site and present results for the breathing mode in the experimentally observed cubic and monoclinic structures of doped and undoped Ba1-xKxBiO3.

Ab initio Calculations of the Electric Field Gradients in Solids in Relation to the Charge Distribution

1992 ◽  
Vol 47 (1-2) ◽  
pp. 197-202 ◽  
Author(s):  
Karlheinz Schwarz ◽  
Peter Blaha
Keyword(s):  
Electric Field ◽  
Electronic Charge ◽  
Full Potential ◽  
Electric Field Gradients ◽  
Electronic Charge Density ◽  
Polarization Effects ◽  
Field Gradients ◽  
Band Structure Calculations ◽  
Flapw Method ◽  
Structure Calculations

AbstractA first principles method for the computation of electric field gradients (EFGs) is illustrated for various solids. This scheme is based on self-consistent energy band-structure calculations by the full potential linearized augmented plan wave (FLAPW) method which provides the electronic charge density including all polarization effects. By numerically solving Poisson's equation we obtain the Coulomb potential in a form which allows to compute the EFG directly. Our method is demonstrated for insulators (Cu2O), metals (hcp-Zn), supercondutors (YBa2Cu3O7 ) and molecular crystals (Cl2, Br2 , I2).

Measurement and Calculation of Electric Field Gradients in Hg-Mercaptides

1998 ◽  
Vol 53 (6-7) ◽  
pp. 404-410 ◽  
Author(s):  
Torsten Soldner ◽  
Wolfgang Tröger ◽  
Tilman Butz ◽  
Peter Blaha ◽  
Karlheinz Schwarz ◽  
...  
Keyword(s):  
Plane Wave ◽  
Electric Field ◽  
Basis Set ◽  
Full Potential ◽  
Hydrogen Atoms ◽  
Electric Field Gradients ◽  
Field Gradients ◽  
Unit Cells ◽  
Experimental Values ◽  
Linearized Augmented Plane Wave

Abstract Electric field gradients (EFG) at Hg were determined in mercury mercaptides Hg(S(CH2)i CH3)2 experimentally for i ∈ {0, 1, 2} using time differential perturbed angular correlation and theoreti-cally for i ∈ {0, 1} with the full potential linearized augmented plane wave code WIEN95. Due to the large unit cells and small hydrogen atoms not full convergence of the plane wave basis set could be reached. Nevertheless, the calculated EFGs agree with experimental values to better than 20%. Furthermore, isolated molecules for i ∈ {0, 1) were investigated theoretically, and strong differences to the values for the crystalline state, especially for the asymmetry parameters η, were found.

Rare earth borocarbides: Electronic structure calculations and electric field gradients

2000 ◽  
Vol 62 (10) ◽  
pp. 6774-6785 ◽  
Author(s):  
M. Diviš ◽  
K. Schwarz ◽  
P. Blaha ◽  
G. Hilscher ◽  
H. Michor ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Rare Earth ◽  
Electric Field ◽  
Electronic Structure Calculations ◽  
Electric Field Gradients ◽  
Field Gradients ◽  
Structure Calculations

Augmented Plane Wave Study of Electric Field Gradients in Non-cubic Metals

1990 ◽  
Vol 45 (3-4) ◽  
pp. 368-374 ◽  
Author(s):  
R. Leiberich ◽  
P. C. Schmidt ◽  
N. Sahoo ◽  
T. P. Das
Keyword(s):  
Plane Wave ◽  
Electric Field ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Cubic Metals ◽  
Field Gradients ◽  
Valence Electrons ◽  
Electron Contribution ◽  
Ionic Contribution ◽  
Beryllium Metal

Abstract The electric field gradient (EFG) in body-centered tetragonal Indium metal and hexagonal closed packed Beryllium metal is calculated on the basis of a full potential scalar relativistic augmented plane wave procedure. The various contributions to the EFG in simple metals are discussed. The total EFG in In metal found theoretically is equal to qtheor = 2.67 x 1021 Vm-2 . This value agrees well with the experimental data. Using the quadrupole moment Q deduced from the hyperfine splitting of the muon X-ray spectra one gets g exp = 2.46 x 1021 Vm-2 . The valence electrons of Indium give a direct contribution of qel = 2.72 x 1021 Vm-2 , whereas the direct ionic contribution q ion is much smaller and has opposite sign: qion = -0.01 x 1021 Vm-2 . There is a small net shielding contribution of qsh = -0.03 x 1021 Vm-2 to the EFG composed of the ionic contribution gsh. ion = -0.39 x 1021 Vm- 2 and the valence electron contribution qsh,ve = 0.36 x 10 21 Vm-2 .

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.

scholarly journals Investigation of the Negative Thermal Expansion of ZrW2O8

2000 ◽  
Vol 55 (1-2) ◽  
pp. 301-310 ◽  
Author(s):  
N. Ulbrich ◽  
W. Tröger ◽  
T. Butz ◽  
P. Blaha
Keyword(s):  
Thermal Expansion ◽  
Electric Field ◽  
Negative Thermal Expansion ◽  
Temperature Structure ◽  
Full Potential ◽  
Electric Field Gradients ◽  
Quadrupole Interactions ◽  
Nuclear Quadrupole Interactions ◽  
Field Gradients ◽  
Nuclear Quadrupole

The negative thermal expansion in ZrW2O8 was investigated on a microscopic scale by temperature dependent measurements of the electric field gradients at the nuclear probe 187W(β-) 187Re using time differential perturbed angular correlation spectroscopy. Two distinct nuclear quadrupole interactions I VzzRe1 l= 18.92(4) • 10 21 V/m2 , ηRe1 = 0.0 and I VzzRe1 l = 4.55(2) • 1021 V/m2 , ηRe1 = 0.053(3) were observed at 295 K, which are assigned to the two crystallographically distinct W0 4 tetrahedra of the room temperature structure. Ab initio calculations of electron densities and electric field gradients with 1:7 Re-impurities using the full potential linearized augmented plane wave package WIEN97 yield the electric field gradients VzzRe1 = 12.63 • 10 21 V/m2 , ηRe1 = 0.0 and VzzRe2 =4.90 • 10 21 V/m2 , ηRe2 =0.0. The observed temperature dependence of the nuclear quadrupole interactions agrees well with the structural phase transition at 428 K observed by neutron and x-ray diffraction. Our experiments corroborate the suggested mechanism of coupled librations of rigid ZrO6 octahedra and WO4 tetrahedra, which is an alternative description of transverse vibrations of oxygen atoms in Zr-O-W bonds, for the negative thermal expansion in ZrW2 O8

Evaluation of the 57mFe Quadrupole Moment from Hartree-Fock Calculations

1998 ◽  
Vol 53 (6-7) ◽  
pp. 358-361
Author(s):  
F. Hagelberg ◽  
T. P. Das
Keyword(s):  
Quadrupole Moment ◽  
Electric Field Gradients ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Hartree Fock ◽  
Field Gradients ◽  
Nuclear Site ◽  
Realistic Description ◽  
Electron Correlation Effects ◽  
Linearized Augmented Plane Wave

Abstract Two theoretical evaluations of 57mFe quadrupole moment (Q), based on different formalisms, namely the Hartree-Fock theory and the Linearized Augmented Plane Wave method have yielded results differing by a factor of two. In both cases, Q was obtained from experimental quadrupole interaction frequencies through investigation of the Electric Field Gradients at the nuclear site of the 57mFe probe. It is the purpose of the present work to reexamine the earlier Hartree-Fock approach. In particular, the earlier model is extended through a more realistic description of the environment of 57mFe in the respective experiments, as well as through inclusion of electron correlation effects.

scholarly journals Ab initio simulation of a tensile test in MoSi2 and WSi2

2000 ◽  
Vol 646 ◽  
Author(s):  
M. Friák ◽  
M. Šob ◽  
V. Vitek
Keyword(s):  
Tensile Test ◽  
Ab Initio ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Internal Parameters ◽  
Full Relaxation ◽  
Linearized Augmented Plane Wave ◽  
Structure Calculations

ABSTRACTThe tensile test in transition metal disilicides with C113 structure is simulated by ab initio electronic structure calculations using full potential linearized augmented plane wave method (FLAPW). Full relaxation of both external and internal parameters is performed. The theoretical tensile strength of MOS12 and WSi2 for [001] loading is determined and compared with those of other materials.

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