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

R. Leiberich; P. C. Schmidt; N. Sahoo; T. P. Das

doi:10.1515/zna-1990-3-426

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

R. Leiberich, P. C. Schmidt, N. Sahoo, T. P. Das

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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 [formula omitted]. 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 [formula omitted]. The valence electrons of Indium give a direct contribution of [formula omitted], whereas the direct ionic contribution [formula omitted] much smaller and has opposite sign: [formula omitted]. There is a small net shielding contribution of [formula omitted] to the EFG composed of the ionic contribution [formula omitted] and the valence electron contribution [formula omitted].

Original language	English (US)
Pages (from-to)	368-374
Number of pages	7
Journal	Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Volume	45
Issue number	3-4
DOIs	https://doi.org/10.1515/zna-1990-3-426
State	Published - Apr 1 1990
Externally published	Yes

ASJC Scopus subject areas

Mathematical Physics
General Physics and Astronomy
Physical and Theoretical Chemistry

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@article{daf2d9be41264ce2aebe3d370bbbc863,

title = "Augmented Plane Wave Study of Electric Field Gradients in Non-cubic Metals",

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 [formula omitted]. 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 [formula omitted]. The valence electrons of Indium give a direct contribution of [formula omitted], whereas the direct ionic contribution [formula omitted] much smaller and has opposite sign: [formula omitted]. There is a small net shielding contribution of [formula omitted] to the EFG composed of the ionic contribution [formula omitted] and the valence electron contribution [formula omitted].",

author = "R. Leiberich and Schmidt, {P. C.} and N. Sahoo and Das, {T. P.}",

note = "Funding Information: We are grateful to Professor Alarich Weiss for his kind interest in this work and his support. The collaborative effort for this work was supported by NATO Research Grant No. 487/88. PCS thanks the Fonds der Chemischen Industrie for financial support.",

year = "1990",

month = apr,

day = "1",

doi = "10.1515/zna-1990-3-426",

language = "English (US)",

volume = "45",

pages = "368--374",

journal = "Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences",

issn = "0932-0784",

publisher = "Verlag der Zeitschrift fur Naturforschung",

number = "3-4",

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TY - JOUR

T1 - Augmented Plane Wave Study of Electric Field Gradients in Non-cubic Metals

AU - Leiberich, R.

AU - Schmidt, P. C.

AU - Sahoo, N.

AU - Das, T. P.

N1 - Funding Information: We are grateful to Professor Alarich Weiss for his kind interest in this work and his support. The collaborative effort for this work was supported by NATO Research Grant No. 487/88. PCS thanks the Fonds der Chemischen Industrie for financial support.

PY - 1990/4/1

Y1 - 1990/4/1

N2 - 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 [formula omitted]. 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 [formula omitted]. The valence electrons of Indium give a direct contribution of [formula omitted], whereas the direct ionic contribution [formula omitted] much smaller and has opposite sign: [formula omitted]. There is a small net shielding contribution of [formula omitted] to the EFG composed of the ionic contribution [formula omitted] and the valence electron contribution [formula omitted].

AB - 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 [formula omitted]. 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 [formula omitted]. The valence electrons of Indium give a direct contribution of [formula omitted], whereas the direct ionic contribution [formula omitted] much smaller and has opposite sign: [formula omitted]. There is a small net shielding contribution of [formula omitted] to the EFG composed of the ionic contribution [formula omitted] and the valence electron contribution [formula omitted].

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U2 - 10.1515/zna-1990-3-426

DO - 10.1515/zna-1990-3-426

M3 - Article

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SN - 0932-0784

VL - 45

SP - 368

EP - 374

JO - Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences

JF - Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences

IS - 3-4

ER -

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

Abstract

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