scholarly journals Trimethyl-phosphite dissociative adsorption on iron by combined first-principle calculations and XPS experiments

RSC Advances ◽  
2015 ◽  
Vol 5 (122) ◽  
pp. 101162-101168 ◽  
Author(s):  
M. C. Righi ◽  
S. Loehlé ◽  
M. I. de Barros Bouchet ◽  
D. Philippon ◽  
J. M. Martin
Keyword(s):  
Ab Initio ◽  
Dissociative Adsorption ◽  
Trimethyl Phosphite ◽  
First Principle ◽  
First Principle Calculations

The reaction of trimethyl-phosphite, TMPi, with a clean Fe(110) surface has been investigated by ab initio calculations.

The effect of vacancy-defects on the magnetic properties of ZnSn1−xVxAs2: An ab initio study

2020 ◽  
Vol 34 (30) ◽  
pp. 2050285
Author(s):  
G. S. Orudzhev ◽  
V. N. Jafarova ◽  
S. S. Huseynova ◽  
E. K. Gasimova
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Transition Element ◽  
First Principle ◽  
Ab Initio Study ◽  
Vacancy Defects ◽  
First Principle Calculations ◽  
Spin Ordering ◽  
Chalcopyrite Semiconductor ◽  
Sn Substitution

This paper presents the results of first-principle calculations of the magnetic properties of vanadium-doped and a vacancy-defected chalcopyrite semiconductor ZnSnAs2. It was shown that adding a transition element contributes to the magnetization of ZnSnAs2. The calculations for a number of supercells showed that a ferromagnetic spin ordering is favorable when V substitutes Sn. Besides, the Zn, Sn and As vacancies affect the magnetization. While V(Sn) substitution of the vacancies strengthens magnetization, a slight weakening of the magnetization occurs due to the arsenic atoms. Four As atoms chemically bonded to V dopant were found to be most contributive.

AB-INITIO STUDY OF THE STRUCTURE OF Pd(110)-c(4×2)-BENZENE

1999 ◽  
Vol 06 (05) ◽  
pp. 903-906
Author(s):  
FABIO FAVOT ◽  
ANDREA DAL CORSO ◽  
ALFONSO BALDERESCHI
Keyword(s):  
Ab Initio ◽  
Adsorbed Molecule ◽  
Benzene Molecule ◽  
Planar Geometry ◽  
First Principle ◽  
Ab Initio Study ◽  
Substrate Interactions ◽  
Bond Lengths ◽  
First Principle Calculations

From first principle calculations we have determined the structure of the Pd(110)-c(4×2)-benzene system for three azimuthally different orientations of the benzene molecule (two with C2v and one with C2 symmetry). For all cases, in the relaxed structure the benzene molecule loses its planar geometry since the C–H bonds appreciably bend upwards, the carbon hexagon loses planar geometry too and exhibits inequivalent C–C bond lengths, and the substrate is slightly buckled. We discuss the calculated geometries in terms of benzene–substrate interactions and predict a C2 symmetry of the adsorbed molecule.

First Principle Calculations of Diffusion Barriers for Hydrogen in α-Zirconium

2015 ◽  
Vol 1084 ◽  
pp. 133-137
Author(s):  
Leonid A. Svyatkin ◽  
Yury M. Koroteev ◽  
Ivan P. Chernov
Keyword(s):  
Hydrogen Atom ◽  
Ab Initio ◽  
Lattice Distortion ◽  
Hydrogen Diffusion ◽  
Diffusion Barriers ◽  
First Principle ◽  
Local Lattice Distortion ◽  
First Principle Calculations ◽  
Α Phase ◽  
Local Lattice

The results of ab initio calculations of diffusion barriers for a hydrogen atom in zirconium α phase have been presented. The potential barrier and length of the jumps have been obtained for all possible directions of hydrogen diffusion. Also the influence of local lattice distortion caused by the presence of impurity on the height and shape of the barriers has been studied in this work.

Ab Initio Study on the Structural Stability and Elastic Properties of Tungsten Borides with Hexagonal Structure

2011 ◽  
Vol 378-379 ◽  
pp. 715-718
Author(s):  
Xue Wen Xu ◽  
Xiao Yu ◽  
Long Hu ◽  
Zun Ming Lu ◽  
Cheng Chun Tang
Keyword(s):  
Shear Modulus ◽  
Bulk Modulus ◽  
Ab Initio ◽  
Elastic Properties ◽  
Structural Stability ◽  
Hexagonal Structure ◽  
First Principle ◽  
Stiffness Coefficient ◽  
First Principle Calculations ◽  
Tungsten Borides

In this paper, we have investigated the structural stability and elastic properties of four tungsten borides with the hexagonal structure by the first principle calculations. The results indicated that m-WB2 and c-WB2 were stable in thermodynamics and structure. The stiffness coefficient and modulus of the stable compounds were also calculated and were compared with those of the typical MAX ceramics. The computed ratios of bulk-to-shear-modulus and bulk-modulus-to-c44 showed that m-WB2 and c-WB2 were ductile.

scholarly journals A First-Principle Study of Monolayer Transition Metal Carbon Trichalcogenides

2021 ◽  
Author(s):  
Muhammad Yar Khan ◽  
Yan Liu ◽  
Tao Wang ◽  
Hu Long ◽  
Miaogen Chen ◽  
...  
Keyword(s):  
Phonon Dispersion ◽  
Magnetic Ordering ◽  
Dimensional Structure ◽  
First Principle ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Potential Applications ◽  
External Strain

AbstractMonolayer MnCX3 metal–carbon trichalcogenides have been investigated by using the first-principle calculations. The compounds show half-metallic ferromagnetic characters. Our results reveal that their electronic and magnetic properties can be altered by applying uniaxial or biaxial strain. By tuning the strength of the external strain, the electronic bandgap and magnetic ordering of the compounds change and result in a phase transition from the half-metallic to the semiconducting phase. Furthermore, the vibrational and thermodynamic stability of the two-dimensional structure has been verified by calculating the phonon dispersion and molecular dynamics. Our study paves guidance for the potential applications of these two mono-layers in the future for spintronics and straintronics devices.

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