Details
| Original language | English |
|---|---|
| Article number | 245120 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 74 |
| Issue number | 24 |
| Publication status | Published - 2006 |
Abstract
The local electronic structure of a γ-LiAl O2 single crystal was investigated with Li7 nuclear magnetic resonance measurements. We observed different sets of spectra which originate from the four crystallographically equivalent but magnetically inequivalent Li sites per unit cell. We find a coupling constant e2 qQ h=115.1±0.6 kHz and an asymmetry parameter η=0.69±0.01. The directions of the principal axes of the electric field gradient tensor at the sites of the Li nuclei have also been determined. We compared these experimental results with quantum chemical calculations at density-functional level and found good agreement.
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Physics and Astronomy(all)
- Condensed Matter Physics
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In: Physical Review B - Condensed Matter and Materials Physics, Vol. 74, No. 24, 245120, 2006.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Local electronic structure in a LiAl O2 single crystal studied with Li7 NMR spectroscopy and comparison with quantum chemical calculations
AU - Indris, Sylvio
AU - Heitjans, Paul
AU - Uecker, Reinhard
AU - Bredow, Thomas
PY - 2006
Y1 - 2006
N2 - The local electronic structure of a γ-LiAl O2 single crystal was investigated with Li7 nuclear magnetic resonance measurements. We observed different sets of spectra which originate from the four crystallographically equivalent but magnetically inequivalent Li sites per unit cell. We find a coupling constant e2 qQ h=115.1±0.6 kHz and an asymmetry parameter η=0.69±0.01. The directions of the principal axes of the electric field gradient tensor at the sites of the Li nuclei have also been determined. We compared these experimental results with quantum chemical calculations at density-functional level and found good agreement.
AB - The local electronic structure of a γ-LiAl O2 single crystal was investigated with Li7 nuclear magnetic resonance measurements. We observed different sets of spectra which originate from the four crystallographically equivalent but magnetically inequivalent Li sites per unit cell. We find a coupling constant e2 qQ h=115.1±0.6 kHz and an asymmetry parameter η=0.69±0.01. The directions of the principal axes of the electric field gradient tensor at the sites of the Li nuclei have also been determined. We compared these experimental results with quantum chemical calculations at density-functional level and found good agreement.
UR - http://www.scopus.com/inward/record.url?scp=33846371561&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.74.245120
DO - 10.1103/PhysRevB.74.245120
M3 - Article
AN - SCOPUS:33846371561
VL - 74
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 1098-0121
IS - 24
M1 - 245120
ER -