Pair potential modeling of atomic rearrangement in GeTe-Sb2Te3 superlattice via first-principles calculations

2017 ◽  
Vol 121 (9) ◽  
pp. 095102 ◽  
Author(s):  
Young-Sun Song ◽  
Jeongwoo Kim ◽  
Seung-Hoon Jhi
Keyword(s):  
First Principles ◽  
Pair Potential ◽  
First Principles Calculations ◽  
Atomic Rearrangement

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.

Chen's Lattice Inversion Embedded-Atom Method for FCC Metal

2011 ◽  
Vol 320 ◽  
pp. 415-420 ◽  
Author(s):  
Chuan Hui Zhang ◽  
Jia Jia Han ◽  
Shuo Huang ◽  
Jiang Shen
Keyword(s):  
First Principles ◽  
Cohesive Energy ◽  
Pair Potential ◽  
Embedded Atom Method ◽  
First Principles Calculations ◽  
Embedded Atom ◽  
New Type ◽  
Atomic Electron Density ◽  
Eam Potential ◽  
Fcc Metal

We explored a new type EAM potential (CLI-EAM) that the value of atomic electron density and pair potential functions are obtained by Chen’s lattice inversion based on first-principles calculations. This EAM potential is applied to Cu, Ag, Cu and Pt metals successfully and the results of basic properties agreed with the experiments. For the same metal, the cohesive energy of fcc structures are the lower than bcc structures.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

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