scholarly journals InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory

ACS Omega ◽  
2021 ◽  
Author(s):  
Isaac Azahel Ruiz Alvarado ◽  
Marsel Karmo ◽  
Erich Runge ◽  
Wolf Gero Schmidt
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Surface Oxidation ◽  
Functional Theory

scholarly journals Thermodynamics of the formation of surface PtO2 stripes on Pt(111) in the absence of subsurface oxygen

2020 ◽  
Vol 22 (19) ◽  
pp. 10634-10640 ◽  
Author(s):  
Selwyn Hanselman ◽  
Ian T. McCrum ◽  
Marcel J. Rost ◽  
Marc T. M. Koper
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Surface Oxidation ◽  
Functional Theory ◽  
Subsurface Oxygen ◽  
Atomistic Thermodynamics

This paper examines the thermodynamics of PtO2 stripes formed as intermediates of Pt(111) surface oxidation as a function of the degree of dilation parallel to the stripes, using density functional theory and atomistic thermodynamics.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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