Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theory

2009 ◽  
Vol 131 (15) ◽  
pp. 154114 ◽  
Author(s):  
T. Gál ◽  
P. W. Ayers ◽  
F. De Proft ◽  
P. Geerlings
Keyword(s):  
Density Functional Theory ◽  
Magnetic Fields ◽  
Density Functional ◽  
Functional Theory ◽  
Energy Derivatives ◽  
Spin Polarized

scholarly journals Pd/Pt embedded CN monolayers as efficient catalysts for CO oxidation

2019 ◽  
Vol 21 (46) ◽  
pp. 25743-25748
Author(s):  
Yong-Chao Rao ◽  
Xiang-Mei Duan
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Functional Theory ◽  
Spin Polarized ◽  
Planar Carbon

The catalytic performance of Pd/Pt embedded planar carbon nitride for CO oxidation has been investigated via spin-polarized density functional theory calculations.

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

scholarly journals Stability and mobility of supported Nin (n = 1–10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study

2018 ◽  
Vol 208 ◽  
pp. 87-104 ◽  
Author(s):  
Abdelaziz Cadi-Essadek ◽  
Alberto Roldan ◽  
Nora H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Spin Polarized ◽  
Ni Clusters

We have used spin polarized density functional theory (DFT) to evaluate the geometrical resilience of Ni clusters on ZrO2(111) and YSZ(111).

scholarly journals Uniform magnetic fields in density-functional theory

2018 ◽  
Vol 148 (2) ◽  
pp. 024101 ◽  
Author(s):  
Erik I. Tellgren ◽  
Andre Laestadius ◽  
Trygve Helgaker ◽  
Simen Kvaal ◽  
Andrew M. Teale
Keyword(s):  
Density Functional Theory ◽  
Magnetic Fields ◽  
Density Functional ◽  
Functional Theory

scholarly journals Discontinuous Behavior of the Pauli Potential in Density Functional Theory as a Function of the Electron Number

2019 ◽  
Author(s):  
Eli Kraisler ◽  
Axel Schild
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electron Systems ◽  
Electron Number ◽  
Functional Theory ◽  
Fractional Number ◽  
Finite Systems ◽  
Pauli Potential ◽  
Spin Polarized ◽  
Orbital Free

<div>The Pauli potential is an essential quantity in orbital-free density-functional theory (DFT) and in the exact electron factorization (EEF) method for many-electron systems. Knowledge of the Pauli potential allows the description of a system relying on the density alone, without the need to calculate the orbitals.</div><div>In this work we explore the behavior of the exact Pauli potential in finite systems as a function of the number of electrons, employing the ensemble approach in DFT. Assuming the system is in contact with an electron reservoir, we allow the number of electrons to vary continuously and to obtain fractional as well as integer values. We derive an expression for the Pauli potential for a spin-polarized system with a fractional number of electrons and find that when the electron number surpasses an integer, the Pauli potential jumps by a spatially uniform constant, similarly to the Kohn-Sham potential. The magnitude of the jump equals the Kohn-Sham gap. We illustrate our analytical findings by calculating the exact and approximate Pauli potentials for Li and Na atoms with fractional numbers of electrons.</div>

Strain modulation on spin transport properties of PTB junction with MoC2 electrodes

2021 ◽  
Author(s):  
Yaoxing Sun ◽  
Bei Zhang ◽  
shidong zhang ◽  
Dan Zhang ◽  
Jiwei Dong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Spin Transport ◽  
Functional Theory ◽  
Spintronic Devices ◽  
Spin Polarized ◽  
Electron Transport Properties ◽  
Strain Modulation

Based on MoC2 nanoribbons and poly-(terphenylene-butadiynylene) (PTB) molecules, we designed MoC2-PTB molecular spintronic devices and investigated their spin-dependent electron transport properties by using spin-polarized density functional theory and non-equilibrium Green's...

scholarly journals The Magnetic Band-Structures of Ordered PtxFe1−x, PtxCo1−x, and PtxNi1−x (x = 0.25, 0.50, and 0.75)

2020 ◽  
Vol 6 (4) ◽  
pp. 61
Author(s):  
Ian Shuttleworth
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
High Symmetry ◽  
Band Structures ◽  
Electronic Band ◽  
Functional Theory ◽  
Ni Alloys ◽  
Spin Polarized ◽  
Electronic Band Structures

The electronic band structures of the ordered L12 and L10 phases of the PtxM1−x (M = Fe, Co and Ni) alloys were investigated using spin-polarized density functional theory (DFT). The relative contributions of both itinerant (Stoner) and localized magnetism at the high-symmetry k-points were determined and discussed qualitatively. Significant directional effects were identified along the A and R directions of the L10 and L12 alloys, respectively, and are discussed in terms of charge channeling effects.

Two dimensional MoS2 meets porphyrins via intercalation to enhance the electrocatalytic activity toward hydrogen evolution

Nanoscale ◽  
2019 ◽  
Vol 11 (9) ◽  
pp. 3780-3785 ◽  
Author(s):  
Ik Seon Kwon ◽  
In Hye Kwak ◽  
Hafiz Ghulam Abbas ◽  
Hee Won Seo ◽  
Jaemin Seo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electrocatalytic Activity ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Spin Polarized

Mn-Porphyrin-MoS2 exhibits excellent electrocatalytic activity toward the hydrogen evolution reaction, which is supported by spin-polarized density functional theory calculations.

Spin-polarized reactivity indices from density functional theory: theory and applications

2009 ◽  
pp. 63-111 ◽  
Author(s):  
Frank De Proft ◽  
Eduardo Chamorro ◽  
Patricia Pérez ◽  
Mario Duque ◽  
Freija De Vleeschouwer ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Theory ◽  
Functional Theory ◽  
Reactivity Indices ◽  
Spin Polarized

Intercalation of cobaltocene into WS2 nanosheets for enhanced catalytic hydrogen evolution reaction

2019 ◽  
Vol 7 (14) ◽  
pp. 8101-8106 ◽  
Author(s):  
In Hye Kwak ◽  
Hafiz Ghulam Abbas ◽  
Ik Seon Kwon ◽  
Yun Chang Park ◽  
Jaemin Seo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized ◽  
Catalytic Hydrogen ◽  
Catalytic Hydrogen Evolution ◽  
Ws2 Nanosheets

Cobaltocene-intercalated WS2 nanosheets exhibit excellent catalytic activity toward the hydrogen evolution reaction, which is supported by spin-polarized density functional theory calculations.

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