About: Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density Functional Approach

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Description	Structural optimization of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid single crystal was performed by minimizing the forces which act on the atoms. The optimized geometry was used to perform the theoretical study of electronic properties, electronic charge density and optical properties. Electronic structure, electronic charge density and optical properties were investigated using the full potential linear augmented plane wave based on the first-principles density functional theory (DFT). The exchange correlation (XC) effects are taken in to account by Local Density Approximation (LDA), Generalized Gradient Approximation (GGA) and modified Becke Johnson (MBJ) potential. The band structure shows that the calculated compound has an indirect band gap of 2.99, 3.05 and 3.93 eV for LDA, GGA and mBJ respectively. The electron charge densities were also analyzed and discussed. The charge densities indicate that bonding between H-O, C-C and O-O is mainly covalent and the bonding between O is mainly ionic. The complex dielectric function, refractive index, energy-loss spectrum and reflectivity have been calculated. Structural optimization of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid single crystal was performed by minimizing the forces which act on the atoms. The optimized geometry was used to perform the theoretical study of electronic properties, electronic charge density and optical properties. Electronic structure, electronic charge density and optical properties were investigated using the full potential linear augmented plane wave based on the first-principles density functional theory (DFT). The exchange correlation (XC) effects are taken in to account by Local Density Approximation (LDA), Generalized Gradient Approximation (GGA) and modified Becke Johnson (MBJ) potential. The band structure shows that the calculated compound has an indirect band gap of 2.99, 3.05 and 3.93 eV for LDA, GGA and mBJ respectively. The electron charge densities were also analyzed and discussed. The charge densities indicate that bonding between H-O, C-C and O-O is mainly covalent and the bonding between O is mainly ionic. The complex dielectric function, refractive index, energy-loss spectrum and reflectivity have been calculated. (en)
Title	Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density Functional Approach Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density Functional Approach (en)
skos:prefLabel	Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density Functional Approach Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density Functional Approach (en)
skos:notation	RIV/60076658:12520/13:43885136!RIV14-MSM-12520___
http://linked.open...avai/riv/aktivita	P S
http://linked.open...avai/riv/aktivity	P(ED2.1.00/01.0024), S
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Reshak, Ali Hussain Azam, Sikander
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 / Fakulta rybářství a ochrany vod
http://linked.open...dnocenehoVysledku	72435
http://linked.open...ai/riv/idVysledku	RIV/60076658:12520/13:43885136
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	electronic charge density and optical properties: DFT; electronic structure (en)
http://linked.open.../riv/klicoveSlovo	electronic charge density and optical properties: DFT electronic structure
http://linked.open...odStatuVydavatele	RS - Srbská republika
http://linked.open...ontrolniKodProRIV	[21F836ED0B90]
http://linked.open...i/riv/nazevZdroje	INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
http://linked.open...in/vavai/riv/obor	CG
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	8
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Azam, Sikander
http://linked.open...ain/vavai/riv/wos	000323548600019
issn	1452-3981
number of pages	17 (xsd:int)
http://localhost/t...ganizacniJednotka	12520

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