Magnetic properties of f-electron systems in spin-polarized relativistic density functional theory

1997 ◽  
Vol 9 (49) ◽  
pp. 10881-10900 ◽  
Author(s):  
H Yamagami ◽  
A Mavromaras ◽  
J Kübler
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Electron Systems ◽  
Functional Theory ◽  
Spin Polarized

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>

A Density Functional Theory Study of Gd8O12 Cluster

2012 ◽  
Vol 542-543 ◽  
pp. 1418-1421
Author(s):  
Qing Xiang Gao ◽  
Lin Xu ◽  
Bo Wu
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Moments ◽  
Generalized Gradient ◽  
Cage Structure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Spin Polarized ◽  
Ionic Bonds

The spin-polarized generalized gradient approximation to the density functional theory is used to determine the geometries, stability, electronic structures, and magnetic properties of the Gd8O12cluster. Our work reveals that the ground state configuration of the Gd8O12cluster is a hexahedral cage structure with Cisymmetry. The electronic and magnetic properties imply that the formations of the ionic bonds between the adjacent Gd and O atoms result in the high stability of the Gd8O12cluster, which is due to the charge transfers between the Gd 5d, 6s electrons to O 2p orbital. It is also confirmed by the electron densities of HOMO-LUMO states. In addition, the analysis of the magnetic properties implies the total magnetic moments are mostly dominated by the Gd 4f orbital.

Mn Adsorption on the GaAs(111)–(2×2)B Surface: First Principles Studies

2016 ◽  
Vol 230 (5-7) ◽  
Author(s):  
Jonathan Guerrero-Sanchez ◽  
J. Castro-Medina ◽  
J. F. Rivas-Silva ◽  
Noboru Takeuchi ◽  
L. Morales de la Garza ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
Interstitial Atom ◽  
Ferromagnetic Behavior ◽  
Functional Theory ◽  
Spin Polarized ◽  
A Chain

AbstractMn adsorption on the GaAs(111)–(1×1)B surface electronic and magnetic properties are investigated using first principles total energy calculations within the periodic spin polarized density functional theory. Results show that one Mn atom adsorption on top of the surface drives to an interstitial Mn atom. The interstitial atom is bonded to three first monolayer As atoms forming a chain-like structure. This stable structure has a ferromagnetic behavior with a Mn magnetic moment of ∼ 3.98 μ

scholarly journals Alkaline earth atom doping-induced changes in the electronic and magnetic properties of graphene: a density functional theory study

RSC Advances ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 6268-6283
Author(s):  
Ace Christian F. Serraon ◽  
Julie Anne D. Del Rosario ◽  
Po-Ya Abel Chuang ◽  
Meng Nan Chong ◽  
Yoshitada Morikawa ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Alkaline Earth ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Spin Polarized ◽  
Work Function Tuning ◽  
Induced Changes ◽  
Alkaline Earth Atom

Alkaline earth atom dopants on graphene induce work function tuning and spin polarized electronic properties by ionic bonding.

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>

scholarly journals Complex magnetism of the two-dimensional antiferromagnetic Ge2F: from a Néel spin-texture to a potential antiferromagnetic skyrmion

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8654-8663
Author(s):  
Fatima Zahra Ramadan ◽  
Flaviano José dos Santos ◽  
Lalla Btissam Drissi ◽  
Samir Lounis
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Low Energy ◽  
Two Dimensional ◽  
Functional Theory ◽  
2D Material ◽  
Energy Models ◽  
Spin Texture

Based on density functional theory combined with low-energy models, we explore the magnetic properties of a hybrid atomic-thick two-dimensional (2D) material made of germanene doped with fluorine atoms in a half-fluorinated configuration (Ge2F).

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