Stability conditions for density functional reactivity theory: An interpretation of the total local hardness

2011 ◽  
Vol 13 (10) ◽  
pp. 4427 ◽  
Author(s):  
Paul W. Ayers ◽  
Shubin Liu ◽  
Tonglei Li
Keyword(s):  
Density Functional ◽  
Stability Conditions ◽  
Local Hardness

First-principles study on the elastic, electronic and photocatalytic properties of multiferroic material InFeO3 under strain

2021 ◽  
pp. 2150215
Author(s):  
Xiang-Fu Xu ◽  
Guo-Xia Lai ◽  
Kun-Ren Su ◽  
Han-Lu Wang ◽  
Su-Mei Hu ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Tensile Strain ◽  
High Efficiency ◽  
Mechanical Stability ◽  
Multiferroic Material ◽  
Photocatalytic Properties ◽  
Stability Conditions ◽  
Elastic Coefficient ◽  
Functional Theory

The elastic and photocatalytic properties of multiferroic material InFeO3 under strain are calculated through density functional theory. The calculated results indicate that the intrinsic InFeO3 and the strained InFeO3 meet the mechanical stability conditions and hold a relatively larger elastic coefficient than popular multiferroic material BiFeO3. The calculated bandgap and band edge of InFeO3 under tensile strain show that InFeO3 could be a high-efficiency photocatalytic hydrogen production material. InFeO3 under tensile strain holds the ability of photocatalytic water splitting to produce hydrogen with excellent ferroelectric, mechanical properties and absorption of visible light.

Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory

2018 ◽  
Vol 149 (8) ◽  
pp. 084105 ◽  
Author(s):  
Yang Yang ◽  
Tanner Culpitt ◽  
Zhen Tao ◽  
Sharon Hammes-Schiffer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Stability Conditions ◽  
Local Minima ◽  
Functional Theory ◽  
Hartree Fock

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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