Investigation of Structural, Vibrational Properties and Electronic Structure of Fluorene‐9‐Bisphenol: A DFT Approach

2018 ◽  
Vol 3 (21) ◽  
pp. 5934-5940
Author(s):  
Selin Özkan Kotiloğlu ◽  
Sibel Çelik ◽  
Emine Tanış ◽  
Mustafa Kurban
Keyword(s):  
Electronic Structure ◽  
Bisphenol A ◽  
Vibrational Properties

Magnetic characterization, electronic structure and vibrational properties of (NH4)2 M(SO4)2·6H2O (M=Mn, Ni) crystals

2021 ◽  
pp. 114384
Author(s):  
Tiago S. Pacheco ◽  
Zélia M.C. Ludwig ◽  
Saif Ullah ◽  
João P.A. de Mendonça ◽  
Fernando Sato ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Vibrational Properties ◽  
Magnetic Characterization

ChemInform Abstract: The Double Molybdate Rb2Ba(MoO4)2: Synthesis, Crystal Structure, Optical, Thermal, Vibrational Properties, and Electronic Structure.

ChemInform ◽  
2015 ◽  
Vol 46 (49) ◽  
pp. no-no
Author(s):  
Molin Zhou ◽  
Xingxing Jiang ◽  
Chao Li ◽  
Zheshuai Lin ◽  
Jiyong Yao ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Vibrational Properties ◽  
Double Molybdate

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.

Effects of Heme Electronic Structure and Distal Polar Interaction on Functional and Vibrational Properties of Myoglobin

2016 ◽  
Vol 55 (4) ◽  
pp. 1613-1622 ◽  
Author(s):  
Yuki Kanai ◽  
Ryu Nishimura ◽  
Kotaro Nishiyama ◽  
Tomokazu Shibata ◽  
Sachiko Yanagisawa ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Vibrational Properties ◽  
Polar Interaction ◽  
Heme Electronic Structure

Prediction of high thermoelectric potential in AMN2 layered nitrides: electronic structure, phonons, and anharmonic effects

2015 ◽  
Vol 3 (18) ◽  
pp. 9945-9954 ◽  
Author(s):  
Rabih Al Rahal Al Orabi ◽  
Esther Orisakwe ◽  
Daehyun Wee ◽  
Bruno Fontaine ◽  
Régis Gautier ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Transport ◽  
Transport Coefficients ◽  
Vibrational Properties ◽  
Band Structures ◽  
Anharmonic Effects

Band structures, electronic transport coefficients, harmonic and anharmonic vibrational properties of novel layered nitrides have been studied to evaluate the potential for thermoelectric applications.

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