Momentum-dependent band spin splitting in semiconducting MnO2: a density functional calculation

2016 ◽  
Vol 18 (19) ◽  
pp. 13294-13303 ◽  
Author(s):  
Yusuke Noda ◽  
Kaoru Ohno ◽  
Shinichiro Nakamura
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Manganese Oxides ◽  
Electronic States ◽  
Spin Splitting ◽  
Density Functional Calculation ◽  
Functional Theory ◽  
Spin Polarized ◽  
Crystal Phases ◽  
The Relationship

The electronic states of pristine manganese dioxides in different crystal phases have been explored using spin-polarized density functional theory with Hubbard U correction to provide a basis to understand the relationship between the spin-dependent electronic states and the crystallography of manganese oxides.

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.

Research Optical Characteristics of H2S Molecule Adsorption on Agn (n=2,4,6) Clusters

2013 ◽  
Vol 321-324 ◽  
pp. 499-502
Author(s):  
Hong Zhou ◽  
Jun Feng Wang ◽  
Jun Qing Wen ◽  
Wei Bin Cheng ◽  
Jun Fei Wang
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectrum ◽  
Density Functional ◽  
Global Minimum ◽  
Electronic States ◽  
Binding Energies ◽  
Optical Characteristics ◽  
Functional Theory ◽  
Calculation Results ◽  
Planar Geometries

Density-functional theory has been used to calculate the energetically global-minimum geometries and electronic states of AgnH2S (n=2, 4, 6) clusters. The lowest-energy structures of Ag2, Ag4, Ag6, Ag2H2S, Ag4H2S and Ag6H2S clusters were obtained, respectively. The calculation results show that the lowest-energy structures of Ag2, Ag4and Ag6clusters are planar geometries. The binding energies of Agn(n=2, 4, 6) clusters are gradually increasing in our calculations. Compare the infrared spectrum peaks of Ag4cluster with that of Ag6cluster, which show that the peaks shift to shortwave. After adsorption, we found that the peaks shift to shortwave by comparison.

scholarly journals Density functional theory study on the atomic structure and electronic states of Cu(100) (2×22)R45°-O surface

2005 ◽  
Vol 54 (11) ◽  
pp. 5350
Author(s):  
Cai Jian-Qiu ◽  
Tao Xiang-Ming ◽  
Chen Wen-Bin ◽  
Zhao Xin-Xin ◽  
Tan Ming-Qiu
Keyword(s):  
Density Functional Theory ◽  
Atomic Structure ◽  
Density Functional ◽  
Electronic States ◽  
Density Functional Theory Study ◽  
Functional Theory

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 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.

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