期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 113, 期 46, 页码 15237-15242出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp908025p
关键词
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资金
- European Community [II 3-CT-2004-506008 (1)]
- German Federal Ministry of Education and Research (BMBF) [05 KS4KTB/3]
- BESSY GmbH [BESSY-09.1.81116]
- Institute of Physical Biology, UFB [MSM6007665808]
We have performed a density functional calculation for the centrosymmetric neodymium gallate using a full-potential linear augmented plane wave method with the LDA and LDA+U exchange correlation. In particular, we explored the influence of U on die band dispersion and optical transitions. Our calculations show that U = 0.55 Ry gives the best agreement with our ellipsometry data taken in the VUV spectral range with a synchrotron Source. Our LDA+U (U = 0.55) calculation shows that the valence band maximum (VBM) is located at T and the conduction band minimum (CBM) is located at the center of the Brillouin zone, resulting in a wide indirect energy band gap of about 3.8 eV in excellent agreement with Our experiment. The partial density of states show that the Upper valence band originates predominantly from Nd-f and O-p states, with a small admixture of Nd-s/p and Ga-p B-p states, while the lower conduction band prevailingly originates from the Nd-f mid Nd-d terms with a small contribution of O-p-Ga-s/p states. The Nd-f states in die upper valence band and lower conduction band have a significant influence on the energy band gap dispersion which is illustrated by Our calculations. The calculated frequency dependent optical properties show a small positive uniaxial anisotropy.
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