scholarly journals Theoretical investigation of the platinum substrate influence on BaTiO3 thin film polarisation

2019 ◽  
Vol 21 (8) ◽  
pp. 4367-4374 ◽  
Author(s):  
Pierre-Marie Deleuze ◽  
Agnes Mahmoud ◽  
Bruno Domenichini ◽  
Céline Dupont
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Out Of Plane ◽  
Batio3 Thin Film ◽  
Substrate Influence

Density functional theory calculations are performed to study the out-of-plane polarisation in BaTiO3 (BTO) thin films epitaxially grown on platinum.

Tunable electronic properties of the dynamically stable layered mineral Pt2HgSe3 (Jacutingaite)

2020 ◽  
Vol 22 (42) ◽  
pp. 24471-24479 ◽  
Author(s):  
Asadollah Bafekry ◽  
Catherine Stampfl ◽  
Chuong Nguyen ◽  
Mitra Ghergherehchi ◽  
Bohayra Mortazavi
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Biaxial Strain ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Out Of Plane ◽  
Strain Layer

Density functional theory calculations are performed in order to study the structural and electronic properties of monolayer Pt2HgSe3. Effects of uniaxial and biaxial strain, layer thickness, electric field and out-of-plane pressure on the electronic properties are systematically investigated.

scholarly journals Surprisingly facile CO2 insertion into cobalt alkoxide bonds: A theoretical investigation

2015 ◽  
Vol 11 ◽  
pp. 1340-1351 ◽  
Author(s):  
Willem K Offermans ◽  
Claudia Bizzarri ◽  
Walter Leitner ◽  
Thomas E Müller
Keyword(s):  
Carbon Dioxide ◽  
Activation Energy ◽  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Activation Barrier ◽  
Density Functional Theory Calculations ◽  
Reaction Energy ◽  
Reaction Step ◽  
Functional Theory

Exploiting carbon dioxide as co-monomer with epoxides in the production of polycarbonates is economically highly attractive. More effective catalysts for this reaction are intensively being sought. To promote better understanding of the catalytic pathways, this study uses density functional theory calculations to elucidate the reaction step of CO2 insertion into cobalt(III)–alkoxide bonds, which is also the central step of metal catalysed carboxylation reactions. It was found that CO2 insertion into the cobalt(III)–alkoxide bond of [(2-hydroxyethoxy)CoIII(salen)(L)] complexes (salen = N,N”-bis(salicyliden-1,6-diaminophenyl)) is exothermic, whereby the exothermicity depends on the trans-ligand L. The more electron-donating this ligand is, the more exothermic the insertion step is. Interestingly, we found that the activation barrier decreases with increasing exothermicity of the CO2 insertion. Hereby, a linear Brønsted–Evans–Polanyi relationship was found between the activation energy and the reaction energy.

A theoretical investigation of the removal of methylated arsenic pollutants with silicon doped graphene

RSC Advances ◽  
2016 ◽  
Vol 6 (34) ◽  
pp. 28500-28511 ◽  
Author(s):  
Diego Cortés-Arriagada ◽  
Alejandro Toro-Labbé
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Doped Graphene ◽  
Silicon Doped

Density functional theory calculations show the ability of silicon embedded graphene for the removal of methylated arsenic(iii, v) pollutants.

Theoretical investigation of the impact of ligands on the regiodivergent Rh-catalyzed hydrothiolation of allyl amines

2018 ◽  
Vol 47 (1) ◽  
pp. 150-158 ◽  
Author(s):  
Lingli Han ◽  
Yaping Li ◽  
Tao Liu
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
The Impact

The impacts of ligands on regioselectivity were rationalized by using density functional theory calculations.

Theoretical investigation of the strengthening mechanism and precipitation evolution in high strength Al–Zn–Mg alloys

2018 ◽  
Vol 20 (19) ◽  
pp. 13616-13622 ◽  
Author(s):  
W. Xiao ◽  
J. W. Wang ◽  
L. Sun ◽  
X. W. Li ◽  
Z. H. Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
High Strength ◽  
Density Functional Theory Calculations ◽  
Strengthening Mechanism ◽  
Mg Alloys ◽  
Functional Theory ◽  
Solute Atoms

Density-functional theory calculations have been performed to systematically investigate the behaviors of solute atoms in 7000 series Al–Zn–Mg based alloys.

A Theoretical Study of Ultra-Thin Films with the Wurtzite and Zinc Blende Structures

2007 ◽  
Vol 1035 ◽  
Author(s):  
Frederik Claeyssens ◽  
Colin L. Freeman ◽  
John H. Harding ◽  
Neil L. Allan
Keyword(s):  
Thin Films ◽  
Density Functional Theory ◽  
Crystal Growth ◽  
Density Functional ◽  
Energy Surface ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Type Solution ◽  
Functional Theory ◽  
Zinc Blende

AbstractResults of periodic ab initio density functional theory calculations on thin films of (i) wurtzite ZnO (hexagonal) which terminate with the non-polar (1010) surface, and with the polar (0001) and (0001) surfaces (ii) zinc blende (cubic) ZnO which terminate with the non-polar (110) and with the polar (111) surfaces. Thin (less than18 layer) films of wurtzite ZnO which terminate with the polar (0001) and (0001) surfaces are found to be higher in energy than corresponding films in which these polar surfaces flatten out forming a new planar ‘graphitic’-like structure in which the Zn and O atoms are coplanar and the dipole is removed. This is the lowest energy surface for ultra-thin films. For zinc-blende ZnO a graphitic-type solution, but with a different stacking of ZnO layers, is also comparable to energy to the non-polar (110) and polar (111) solutions. Consequences for crystal growth and the stabilization of thin films and nanostructures are discussed.

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