Effect of U on the Electronic Properties of Neodymium Gallate (NdGaO3): Theoretical and Experimental Studies

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010006" target="_blank" >RIV/60076658:12640/09:00010006 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Effect of U on the Electronic Properties of Neodymium Gallate (NdGaO3): Theoretical and Experimental Studies
Original language description
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 banddispersion 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 thatthe 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
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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