Capacitance spectroscopy and density functional theory

2015 ◽  
Vol 17 (14) ◽  
pp. 9375-9382 ◽  
Author(s):  
Paulo R. Bueno ◽  
Gustavo T. Feliciano ◽  
Jason J. Davis
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Description ◽  
Functional Theory ◽  
Capacitance Spectroscopy ◽  
Redox Capacitance

We relate capacitance spectroscopy with density functional theory, providing a theoretical description of redox capacitance and its electrostatic and quantum terms.

scholarly journals Ab initio моделирование энергии растворения и энергии связи водорода с 3sp-, 3d- и 4d-примесями в ОЦК-железе

2021 ◽  
Vol 63 (7) ◽  
pp. 830
Author(s):  
М.С. Ракитин ◽  
А.А. Мирзоев
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Theoretical Description ◽  
Atomic Level ◽  
Functional Theory ◽  
Bcc Iron ◽  
Fundamental Understanding ◽  
Substitutional Impurities ◽  
Hydrogen Dissolution

A fundamental understanding of the localization of H atoms in steel is an important step towards a theoretical description of the mechanisms of hydrogen embrittlement at the atomic level. Ab initio calculations within the framework of density functional theory (DFT) is used to investigate the effect of various substitutional impurities Mg, Al, Si, Sc, Ti, V, Cr, Mn, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo , Pd and Cd on the energy of hydrogen dissolution in the lattice of bcc iron. The electronic and elastic contributions of various impurities to the dissolution energy are distinguished, and their influence on the binding energy of hydrogen and impurities is analyzed. The existence of a linear dependence of the energy of hydrogen dissolution on the magnitude of the change in the electron density of the intra-tetrahedral pore after the introduction of a hydrogen atom into it is shown. The results obtained made it possible to formulate the key mechanisms for controlling the localization of hydrogen in bcc iron by substitution impurities.

scholarly journals Theoretical Description of the Physical/chemical Contributions Determining the Stability of Transition-Metal Doped Phosphorene Nanosheets

2020 ◽  
Author(s):  
Sasha Gazzari ◽  
Kerry Wrighton-Araneda ◽  
Diego Cortes-Arriagada
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Transition Metals ◽  
Density Functional ◽  
Theoretical Description ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Physical Chemical ◽  
The Stability ◽  
Metal Doped

In this report, we explore the stability of doped-phosphorene nanosheets with first-row transition metals in the framework of density functional theory and by using a bonding characterization and energy decomposition analyses.

Density functional theory and an experimentally-designed energy functional of electron density

2016 ◽  
Vol 18 (37) ◽  
pp. 25984-25992 ◽  
Author(s):  
David A. Miranda ◽  
Paulo R. Bueno
Keyword(s):  
Density Functional Theory ◽  
Electron Density ◽  
Ground State ◽  
Density Functional ◽  
Energy Functional ◽  
Quantum Mechanical ◽  
Electron Systems ◽  
Functional Theory ◽  
Capacitance Spectroscopy

We demonstrate that capacitance spectroscopy experimentally allows access to the energy associated with the quantum mechanical ground state of many-electron systems.

scholarly journals Theoretical Description of the Physical/chemical Contributions Determining the Stability of Transition-Metal Doped Phosphorene Nanosheets

2020 ◽  
Author(s):  
Sasha Gazzari ◽  
Kerry Wrighton-Araneda ◽  
Diego Cortes-Arriagada
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Transition Metals ◽  
Density Functional ◽  
Theoretical Description ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Physical Chemical ◽  
The Stability ◽  
Metal Doped

In this report, we explore the stability of doped-phosphorene nanosheets with first-row transition metals in the framework of density functional theory and by using a bonding characterization and energy decomposition analyses.

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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