A comparative DFT study of the oxidation of Al crystals and nanoparticles

2021 ◽  
Author(s):  
Pengqi Hai ◽  
Chao Wu
Keyword(s):  
First Principles ◽  
Dft Study ◽  
First Principles Calculations ◽  
Al Nanoparticles

The thermodynamic and kinetic behaviors of O atoms on/in different Al nanoparticles (ANPs) and Al crystals have been systematically studied using first-principles calculations. The O adsorption strength on clean Al...

Martensitic transformation and magnetic properties in Pd2MnGa Heusler alloy by DFT study

2019 ◽  
Vol 33 (07) ◽  
pp. 1950074
Author(s):  
Bin Yang ◽  
Zhinan Li ◽  
Fanghui Zhu ◽  
Liwu Jiang ◽  
Chuan-Hui Zhang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Martensitic Transformation ◽  
Magnetic Moment ◽  
First Principles ◽  
Heusler Alloy ◽  
Theoretical Calculations ◽  
Text Structure ◽  
Dft Study ◽  
First Principles Calculations

The electronic structure, martensitic transformation and magnetic properties of [Formula: see text] Heusler alloy were studied by first-principles calculations. It is found that the stable structure of austenitic [Formula: see text] is the ferromagnetic [Formula: see text] structure, and a martensitic transformation is possible to occur with the distortion degree of 1.26. By the analysis of the electronic structure, some results of magnetic moment are consistent with previous theoretical calculations.

scholarly journals Co-adsorption of O2 and H2O on Al(111) surface: a vdW-DFT study

RSC Advances ◽  
2016 ◽  
Vol 6 (83) ◽  
pp. 79836-79843 ◽  
Author(s):  
Xin Wei ◽  
Chaofang Dong ◽  
Zhanghua Chen ◽  
Kui Xiao ◽  
Xiaogang Li
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Van Der Waals ◽  
Co Adsorption ◽  
Adsorption Behavior ◽  
Dft Study ◽  
First Principles Calculations ◽  
Functional Theory

Using first-principles calculations based on van der Waals density functional theory, we systematically studied the co-adsorption behavior of H2O and O2 on Al(111) surfaces.

A DFT study of the adsorption of O2 and H2O on Al(111) surfaces

RSC Advances ◽  
2016 ◽  
Vol 6 (61) ◽  
pp. 56303-56312 ◽  
Author(s):  
Xin Wei ◽  
Chaofang Dong ◽  
Zhanghua Chen ◽  
Kui Xiao ◽  
Xiaogang Li
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Dft Study ◽  
First Principles Calculations ◽  
Functional Theory

Using first-principles calculations that are based on density functional theory, the molecular and dissociative adsorptions of O2 and H2O on a clean and O pre-adsorbed Al(111) surface were systematically investigated.

scholarly journals Origin of the Dzyaloshinskii-Moriya Interactions in the Intermetallic RMn2Si2 ( R= La, Ce, Yb and Y) Materials: A DFT Study

2021 ◽  
Author(s):  
Widad Bazine ◽  
Najim TAHIRI ◽  
Omar Elbounagui ◽  
Hamid Ez-Zahraouy
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Of States ◽  
First Principles ◽  
Giant Magnetoresistance ◽  
Dft Study ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Strong Hybridization ◽  
Large Spin

Abstract The Dzyaloshinskii-Moriya interactions (DM) are investigated using first-principles calculations by means of the WIENNCM code, an implementation of the FP-LAPW method. The intermetallic RMn2Si2 (R = La, Ce, Yb, and Y) materials exhibit a large spin-orbit effect after the density of states; they found a strong hybridization between Mn-Si and Mn-R atoms. Also, show a large noncollinear magnetic configuration depending on the R atoms. By using ab-initio calculations, the RKKY effect is observed in the RMn2Si2 materials, which shows explicitly the existence of the giant magnetoresistance (GMR) in these materials. Explicitly, the mechanisms responsible for the magnetoelectric coupling are due to relatively the effect of the presence of the Dzyaloshinskii-Moriya term.

A DFT study of the adsorption of short peptides on Mg and Mg-based alloy surfaces

2018 ◽  
Vol 20 (5) ◽  
pp. 3602-3607 ◽  
Author(s):  
Zhe Fang ◽  
Jianfeng Wang ◽  
Shijie Zhu ◽  
Xiaofan Yang ◽  
Yu Jia ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Van Der Waals ◽  
Mg Alloys ◽  
Dft Study ◽  
Short Peptides ◽  
First Principles Calculations ◽  
Functional Theory ◽  
P Adsorption

Adsorption of short peptides, including three dipeptides: Arg–Gly, Gly–Asp, Arg–Asp, and one tripeptide RGD, on the surfaces of Mg and Mg alloys (Mg–Zn, Mg–Y, and Mg–Nd), was studied using first-principles calculations based on density functional theory (DFT), considering van der Waals (vdW) correction.

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.

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