Spin-orbit density functional and ab initio study of HgXn (X=F, Cl, Br, and I; n=1, 2, and 4)

2010 ◽  
Vol 133 (14) ◽  
pp. 144309 ◽  
Author(s):  
Joonghan Kim ◽  
Hyotcherl Ihee ◽  
Yoon Sup Lee
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Spin Orbit ◽  
Ab Initio Study

scholarly journals STRUCTURAL AND ELECTRONIC PROPERTIES OF BRIDGED BITHIOPHENE S-OXIDES (BTO) WITH S, S=O, O, SiH2 and BH2 BRIDGE: SEMI-EMPIRICAL AND AB INITIO STUDY

2010 ◽  
Vol 18 (18) ◽  
pp. 1-10
Author(s):  
Banjo Semire ◽  
Isaiah Ajibade Adejoro ◽  
Olusegun Ayobami Odunola
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Study ◽  
Empirical Methods ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Semi Empirical ◽  
Good Agreement

In this paper, we theoretically studied the geometries, stabilities, electronic and thermodynamic properties of bridged bithiophene S-oxide (BTO-X) derivates (with X = BH2, SiH2, S, S=O, and O) by using semi-empirical methods, ab-initio, and Density functional theory. The geometries and thermodynamic parameters calculated by PM3 were in good agreement with that of B3LYP/6-31G(d). The bandgap calculated by B3LYP/6-31G(d) ranged from 3.94eV (BTO-O)-3.16eV (BTO-BH2). The absorption λmax calculated suing B3LYP/6-31G(d) shifted to longer wavelength with X=BH2, SiH2, and S=O due to enhancement of π-conjugated system whereas, BTO-S and BTO-O shifted to shorter wavelengths as compared to dimmer thiophene S-oxide (2TO).

scholarly journals Ab initio study of elastic anisotropies and thermal conductivities of rhenium diborides in different crystal structures

RSC Advances ◽  
2020 ◽  
Vol 10 (61) ◽  
pp. 37142-37152
Author(s):  
Yi X. Wang ◽  
Ying Y. Liu ◽  
Zheng X. Yan ◽  
W. Liu ◽  
Jian B. Gu
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Crystal Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ab Initio Study ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Thermal Conductivities

The phase stabilities, elastic anisotropies, and thermal conductivities of ReB2 diborides under ambient conditions have been investigated by using density functional theory calculations.

scholarly journals Vibrationally and Spin-Orbit-Resolved Inner-Shell X-ray Absorption Spectroscopy of the NH+ Molecular Ion: Measurements and ab Initio Calculations

Atoms ◽  
2020 ◽  
Vol 8 (4) ◽  
pp. 67
Author(s):  
Stéphane Carniato ◽  
Jean-Marc Bizau ◽  
Denis Cubaynes ◽  
Eugene T. Kennedy ◽  
Ségolène Guilbaud ◽  
...  
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Theoretical Calculations ◽  
High Sensitivity ◽  
Open Shell ◽  
Field Configuration ◽  
High Spectral Resolution ◽  
Spin Orbit ◽  
Molecular Ion ◽  
Hartree Fock

This article presents N2+ fragment yields following nitrogen K-shell photo-absorption in the NH+ molecular ion measured at the SOLEIL synchrotron radiation facility in the photon energy region 390–450 eV. The combination of the high sensitivity of the merged-beam, multi-analysis ion apparatus (MAIA) with the high spectral resolution of the PLEIADES beamline helped to resolve experimentally vibrational structures of highly excited [N1s−1H]*+ electronic states with closed or open-shell configurations. The assignment of the observed spectral features was achieved with the help of density functional theory (DFT) and post-Hartree Fock Multiconfiguration Self-Consistent-Field/Configuration Interaction (MCSCF/CI) ab-initio theoretical calculations of the N1s core-to-valence and core-to-Rydberg excitations, including vibrational dynamics. New resonances were identified compared to previous work, owing to detailed molecular modeling of the vibrational, spin-orbit coupling and metastable state effects on the spectra. The latter are evidenced by spectral contributions from the 4Σ− electronic state which lies 0.07 eV above the NH+2Π ground state.

Electronic and optical properties of K-doped ZnO: Ab initio study

2016 ◽  
Vol 30 (23) ◽  
pp. 1650291 ◽  
Author(s):  
D. E. Aimouch ◽  
S. Meskine ◽  
R. Hayn ◽  
A. Zaoui ◽  
A. Boukortt
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Complete Analysis ◽  
Local Spin Density Approximation ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Text Type ◽  
Doped Zno ◽  
Optical Applications ◽  
Good Agreement

We present the results of ab initio calculations of K-doped ZnO in the wurtzite structure using a supercell of 32 atoms and density functional theory. A complete analysis of its electronic, optical and magnetic properties is provided. The local spin density approximation (LSDA) has been used to analyze the density of states and to understand the K influence at different concentration values. The material is revealed to become a [Formula: see text]-type doped semiconductor. The optical constant or refractive index, the dielectric function, and the absorption coefficient were determined and show a good agreement with available experimental data. Potassium doping leads to an absorption peak at about 380 nm. That peak might improve the absorption characteristics of ZnO for solar cell or optical applications.

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