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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 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 s 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 s (en)
Title	Effect of U on the Electronic Properties of Neodymium Gallate (NdGaO3): Theoretical and Experimental Studies Effect of U on the Electronic Properties of Neodymium Gallate (NdGaO3): Theoretical and Experimental Studies (en)
skos:prefLabel	Effect of U on the Electronic Properties of Neodymium Gallate (NdGaO3): Theoretical and Experimental Studies Effect of U on the Electronic Properties of Neodymium Gallate (NdGaO3): Theoretical and Experimental Studies (en)
skos:notation	RIV/60076658:12640/09:00010006!RIV10-MSM-12640___
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM6007665808)
http://linked.open...iv/cisloPeriodika	46
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Reshak, Ali Hussain
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Jihočeská univerzita v Českých Budějovicích / Ústav fyzikální biologie
http://linked.open...dnocenehoVysledku	312321
http://linked.open...ai/riv/idVysledku	RIV/60076658:12640/09:00010006
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	METAL-INSULATOR-TRANSITION; THIN-FILMS; CRYSTAL-STRUCTURE; SPECTROSCOPY; TEMPERATURE (en)
http://linked.open.../riv/klicoveSlovo	CRYSTAL-STRUCTURE TEMPERATURE SPECTROSCOPY THIN-FILMS METAL-INSULATOR-TRANSITION
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[3AB8BE604612]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	12 (xsd:int)
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	113
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Auluck, S. Khenata, R. Kityk, I. V. Piasecki, M. Majchrowski, A. Andriyevsky, B. Cobet, C. Diduszko, R. Esser, N. Swirkowicz, M. Szyrski, W.
http://linked.open...ain/vavai/riv/wos	000271580700016
http://linked.open...n/vavai/riv/zamer	Fyzikální biologie -nové přístupy v biologickém výzkumu
issn	1520-6106
number of pages	6 (xsd:int)
http://localhost/t...ganizacniJednotka	12640

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