The ground state and electronic structure of Gd@C82: A systematic theoretical investigation of first principle density functionals

2014 ◽  
Vol 141 (24) ◽  
pp. 244306 ◽  
Author(s):  
Xing Dai ◽  
Yang Gao ◽  
Minsi Xin ◽  
Zhigang Wang ◽  
Ruhong Zhou
Keyword(s):  
Electronic Structure ◽  
Theoretical Investigation ◽  
Ground State ◽  
First Principle ◽  
Density Functionals

First principle study on electronic structure, structural phase stability, optical and vibrational properties of Ba2ScMO6 (M = Nb, Ta)

2016 ◽  
Vol 30 (01) ◽  
pp. 1550246 ◽  
Author(s):  
Balasubramaniam Rameshe ◽  
Ramaswamy Murugan ◽  
Balan Palanivel
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
Ground State ◽  
Ambient Pressure ◽  
Structural Phase ◽  
Perovskite Oxide ◽  
Optical Absorption Coefficient ◽  
Vibrational Properties ◽  
First Principle ◽  
Electronic Band

First principle calculations are performed to investigate the electronic structure, structural phase stability, optical and vibrational properties of double perovskite oxide semiconductors namely Ba2ScMO6 (M = Nb, Ta) in the cubic symmetry using WIEN2k. In order to study the ground state properties of these compounds, the total energies are calculated as a function of reduced volumes and fitted with Brich Murnaghan equation. The estimated ground state parameters are comparable with the available experimental data. Calculations of electronic band structure on these compounds reveal that both Ba2ScNbO6 and Ba2ScTaO6 exhibit a semiconducting behavior with a direct energy gap of 2.78 and 3.15 eV, respectively. To explore the optical transitions in these compounds, the real and imaginary parts of the dielectric function, refractive index, extinction coefficient, reflectivity, optical absorption coefficient, real part of optical conductivity and the energy-loss function are calculated at ambient pressure and analyzed. The collective Raman active modes of the atoms of these materials are also calculated in order to understand the structural stability of these compounds.

First Principle Study of the Electronic Structure of Gd2SrAl2O7

2010 ◽  
Vol 434-435 ◽  
pp. 448-450
Author(s):  
J. Feng ◽  
Wei Pan ◽  
B. Xiao ◽  
Rui Fen Wu ◽  
Chun Lei Wan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
First Principle ◽  
Ionic Bond ◽  
Covalent Character ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
A Charge

The ground state electronic structure of Gd2SrAl2O7 are calculated using first principles, we found that only the Density functional theory (DFT) + U can correctly describe the Gd2SrAl2O7 as a charge-transfer type insulator. Gd-O and Al-O bonds have strong covalent character and Sr-O is a perfect ionic bond. The band gap of Gd2SrAl2O7is 3.9 eV, and it is opened due the large U correction for 4f orbit.

scholarly journals A combined photoelectron-imaging spectroscopic and theoretical investigation on the electronic structure of the VO2H anion

RSC Advances ◽  
2021 ◽  
Vol 11 (31) ◽  
pp. 18729-18736
Author(s):  
Yongtian Wang ◽  
Changcai Han ◽  
Jing Hong ◽  
Zejie Fei ◽  
Changwu Dong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Theoretical Investigation ◽  
Ground State ◽  
Electronic Configuration ◽  
Photoelectron Imaging

The PES of VO2H− was detected at 814 nm. The electronic configuration of anionic and neutral of VO2H is 4A′′ and 3A′′, respectively. The electron was detached from the s-type 17a′ MO of the anionic ground state of VO2H.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

scholarly journals Electronic Structure Study of Divanadium Complexes with Rigid Covalent Coordination: Potential Molecular Qubits with Slow Spin Relaxation

2021 ◽  
Author(s):  
Stephen Sproules
Keyword(s):  
Electronic Structure ◽  
Spin Relaxation ◽  
Ground State ◽  
Electronic Structures ◽  
Structure Study ◽  
Ligand Shell

The electronic structures of homovalent [V2(μ-S2)2(R2dtc)4] (R = Et, iBu) and mixed-valent [V2(μ-S2)2(R2dtc)4]+ are reported here. The soft-donor, eight-coordinate ligand shell combined with the fully delocalised ground state provides a...

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