A pair potential modeling study of F3− in neon matrices

2021 ◽  
Author(s):  
Frederik Bader ◽  
Jean Christophe Tremblay ◽  
Beate Paulus
Keyword(s):  
First Principles ◽  
Pair Potential ◽  
Blue Shift ◽  
Vibrational Excitations ◽  
Modeling Study

First-principles investigations of the trifluoride anion in a neon environment reveal a small blue-shift of the fundamental vibrational excitations.

Bandgap control and optical properties of β-Si3N4 by single- and co-doping from a first-principles simulation

2018 ◽  
Vol 32 (14) ◽  
pp. 1850178 ◽  
Author(s):  
Xuefeng Lu ◽  
Xu Gao ◽  
Junqiang Ren ◽  
Cuixia Li ◽  
Xin Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Formation Energy ◽  
Blue Shift ◽  
Functional Theory ◽  
Co Doping ◽  
Charge Density Difference ◽  
Co Doped

Bandgap tailoring of [Formula: see text]-Si3N4 is performed by single and co-doping by using density functional theory (DFT) of PBE functional and plane-wave pseudopotential method. The results reveal that a direct bandgap transfers into an indirect one when single-doped with As element. Also, a considerate decrease of bandgap to 0.221 eV and 0.315 eV is present for Al–P and As–P co-doped systems, respectively, exhibiting a representative semiconductor property that is characteristic for a narrower bandgap. Compared with other doped systems, Al-doped system with formation energy of 2.67 eV is present for a more stable structure. From charge density difference (CDD) maps, it is found that the blue area between co-doped atoms increases, illustrating an enhancement of covalent property for Al–P and Al–As bonds. Moreover, a slightly obvious “Blue shift” phenomenon can be obtained in Al, Al–P and Al–As doped systems, indicating an enhanced capacity of responses to light, which contributes to the insight for broader applications with regard to photoelectric devices.

scholarly journals Origin of Spectral Blue Shift of Lu3+-Codoped YAG:Ce3+ Phosphor: First-Principles Study

ACS Omega ◽  
2017 ◽  
Vol 2 (9) ◽  
pp. 5935-5941 ◽  
Author(s):  
Jiyou Zhong ◽  
Weiren Zhao ◽  
Weidong Zhuang ◽  
Wei Xiao ◽  
Yaling Zheng ◽  
...  
Keyword(s):  
First Principles ◽  
Blue Shift ◽  
First Principles Study

Optical Properties of Silicon Quantum Dots

2011 ◽  
Vol 483 ◽  
pp. 760-764 ◽  
Author(s):  
Zheng Rong Qiu ◽  
Hong Yu
Keyword(s):  
Quantum Dots ◽  
Optical Properties ◽  
Absorption Spectrum ◽  
Band Gap ◽  
First Principles ◽  
Blue Shift ◽  
Silicon Quantum Dots ◽  
Full Spectrum ◽  
Size Dependent ◽  
Different Diameters

A first-principles study of the optical properties of silicon quantum dots (Si QDs) with different diameters is presented in this paper. Si QDs consisting of 10-220 Si atoms, the corresponding diameter ranges from 6-20 Å, with full termination of the Si interface with H are investigated in detail. The results show that both the band gap and the absorption spectrum of Si QDs are size-dependent. For Si QDs with diameter ranges from 6-20 Å, as the diameter decreases, the band gap increases, and a considerable blue-shift in the absorption spectrum is occurred. This unique property can be used to extend the absorption spectrum of the solar cell by mixing in QDs with different sizes. Therefore, the full spectrum of the sunlight may be utilized more efficiently.

The foundation and study of a new type of lattice inversion potential for Iridium

2015 ◽  
Vol 29 (30) ◽  
pp. 1550220 ◽  
Author(s):  
Xianli Ren ◽  
Song Chen ◽  
Ming Xie ◽  
Song Wang ◽  
Jieqiong Hu ◽  
...  
Keyword(s):  
Exponential Function ◽  
First Principles ◽  
Pair Potential ◽  
Inversion Method ◽  
Energy Curve ◽  
Embedded Atom ◽  
Phonon Spectra ◽  
Double Exponential ◽  
Eam Potential ◽  
Double Exponential Function

In this paper, the lattice cohesive curve of iridium is investigated through first-principles calculations. The double-exponential function to fit the curve is presented. The inversion pair potential curve is generated through Chen’s inversion method. The accurate pair potential function is obtained through fitting by the new double-exponential function. The phonon spectra are calculated using the inversion potential data, the embedded atom method (EAM) potential theory and first-principles method, respectively, to verify the reliability of the inversion potential. The method combining Boltzmann statistics equation with accuracy fitting of lattice cohesive energy curve is proposed to calculate the thermal expansion coefficient. In addition, the bulk modulus and Grüneisen constant in the room temperature are calculated. The results are in good agreement with experiment results, which imply that the inversion potential is effective and accurate.

scholarly journals Thermodynamics and defect chemistry of substitutional and interstitial cation doping in layered α-V2O5

2018 ◽  
Vol 20 (22) ◽  
pp. 15002-15006 ◽  
Author(s):  
Kit McColl ◽  
Ian Johnson ◽  
Furio Corà
Keyword(s):  
Systematic Study ◽  
First Principles ◽  
Pair Potential ◽  
Defect Chemistry ◽  
First Principles Calculations ◽  
Cation Doping ◽  
Potential Methods

A systematic study of the location and energetics of cation dopants in α-V2O5 has been conducted using pair-potential methods, supplemented by first-principles calculations.

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