scholarly journals The Density Functional Theory (DFT) And DFT+U Study of The Effect of The on-Site Coulomb Repulsion Parameter U on The Structural and Magnetic Properties of Ceo2 Nanoparticles

2020 ◽  
Vol 27 (1) ◽  
pp. 43-58
Author(s):  
Alamgir Kabir ◽  
Sadiq Shahriyar Nishat ◽  
Sumaya Rahman
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Coulomb Repulsion ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Magnetic Properties

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scholarly journals Ab initio Investigation of Impurity Ferromagnetism in the Pd1−xFex Alloys: Concentration and Position Dependences

Crystals ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 1257
Author(s):  
Irina Piyanzina ◽  
Amir Gumarov ◽  
Rustam Khaibullin ◽  
Lenar Tagirov
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Ab Initio ◽  
Uniform Distribution ◽  
Impurity Concentration ◽  
Density Functional ◽  
Host Matrix ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Magnetic Properties

We present the results of ab initio studies of the structural and magnetic properties of the Pd host matrix doped by Fe atoms at various concentrations. By means of the density functional theory, we deduce that iron impurities are able to initialize significant magnetization of the Pd atoms, when the impurity concentration exceeds 3 at.%. We also demonstrate that the induced magnetization depends on impurity positions in the host matrix, in particular, there is a maximum of magnetization for a uniform distribution of the iron solute.

Structural and Magnetic Properties of Mn2NiZ (Z = Ga, In, Sn, Sb) Heusler Alloys from Ab Initio Calculations

2015 ◽  
Vol 233-234 ◽  
pp. 229-232 ◽  
Author(s):  
Vladimir V. Sokolovskiy ◽  
Mikhail A. Zagrebin ◽  
Y.A. Sokolovskaya ◽  
Vasiliy D. Buchelnikov
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Heusler Alloys ◽  
Martensitic Transition ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Magnetic Properties ◽  
Structure Calculations ◽  
Good Agreement

The structural and magnetic properties of Mn-based stoichiometric Heusler alloys have investigated by means of ab initio calculations in framework of the density functional theory. First principles electronic structure calculations have shown that Mn2NiZ (Z = Ga, In, Sn, Sb) alloys are ferrimagnets with antiparallel alignment between the Mn atoms. The martensitic transition can be realized in Mn2NiGa and Mn2NiSn alloys with tetragonal ratio of 1.27 and 1.16, respectively. Calculated properties are in a good agreement with available experimental data.

First Principles Study of the Structural and Magnetic Properties of Cr-Doped Ni1.75Co0.25Mn1.5In0.5 Heusler Alloys

2016 ◽  
Vol 845 ◽  
pp. 138-141 ◽  
Author(s):  
Oksana Pavlukhina ◽  
Vasiliy D. Buchelnikov ◽  
Vladimir V. Sokolovskiy
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Cr Content ◽  
The Density Functional Theory ◽  
Structural And Magnetic Properties

In this work, the structural and magnetic properties of Cr – doped Ni1.75Co0.25Mn1.5In0.5 Heusler alloys are investigated by using the density functional theory calculations. The chemical disorder is treated by the 16-atom supercell approach. Three compositions with substitution of 6.25 %, 12.5 %, and 18.75% Cr for Mn are taken into consideration. The formation energy, magnetic moments and lattice parameters depending on the Cr content are found. It is shown that compositions with 6.25% and 12.5% of Cr are energetically stable in austenite.

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.

Electronic structure and magnetic ordering in gadolinium-doped AlGaN from LSDA + U calculations

2018 ◽  
Vol 07 (03) ◽  
pp. 1850019 ◽  
Author(s):  
S. Belhachi ◽  
S. Amari ◽  
B. Bouhafs
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Magnetic Ordering ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Indirect Band Gap

We present first-principles calculations of the structural, electronic and magnetic properties of Gd-doped [Formula: see text] based on the density functional theory within [Formula: see text] schemes. It is found that Gd atom favors substituting for Al site. Compared with undoped [Formula: see text], the Gd-doped [Formula: see text] has become an indirect band gap semiconductor of reduced band gap. The magnetic moment [Formula: see text] per molecule mainly comes from Gd ion with little contribution from the Ga, Al and N atoms. It is confirmed that the ferromagnetic configuration is stable for [Formula: see text]. It is found also that there is hybridization between the forbital of the Gd atom and the [Formula: see text] orbital of the N atom.

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