Equilibrium geometries, electronic and magnetic properties of small AunNi- (n = 1-9) clusters

2014 ◽  
Vol 28 (21) ◽  
pp. 1450138 ◽  
Author(s):  
Cui-Ming Tang ◽  
Xiao-Xu Chen ◽  
Xiang-Dong Yang
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Population Analysis ◽  
3D Structure ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Structural Search ◽  
2D Structure ◽  
First Time ◽  
Stable Structures

Geometrical, electronic and magnetic properties of small Au n Ni - (n = 1-9) clusters have been investigated based on density functional theory (DFT) at PW91P86 level. An extensive structural search shows that the relative stable structures of Au n Ni - (n = 1-9) clusters adopt 2D structure for n = 1-5, 7 and 3D structure for n = 6, 8-9. And the substitution of a Ni atom for an Au atom in the [Formula: see text] cluster obviously changes the structure of the host cluster. Moreover, an odd–even alternation phenomenon has been found for HOMO–LUMO energy gaps, indicating that the relative stable structures of the Au n Ni - clusters with odd-numbered gold atoms have a higher relative stability. Finally, the natural population analysis (NPA) and the vertical detachment energies (VDE) are studied, respectively. The theoretical values of VDE are reported for the first time to our best knowledge.

scholarly journals DFT-Mbj Study of Electronic and Magnetic Properties of Cubic Cecro3 Compound: An Ab-Initio Investigation

2017 ◽  
Vol 1 (1) ◽  
pp. 27-36
Author(s):  
M. Rashid ◽  
M. A. Iqbal ◽  
N. A. Noor
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Exchange Constant ◽  
Local Spin Density Approximation ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Exchange Constants ◽  
First Time

By considering density functional theory (DFT) in terms of ab-initio investigation, we have explored the structural, electronic and magnetic properties of cubic CeCrO3 for the first time. In order to determine the structural stability of cubic CeCrO3 compound, we optimized the structure of CeCrO3 in non-magnetic (NM), ferromagnetic (FM) and Anti-ferromagnetic (AFM) phases by using PBE generalized gradient approximation (GGA) functional to find the exchangecorrelation potential. From structural optimization, the FM phase of CeCrO3 is observed to be stable. For computing electronic and magnetic properties, thelately advanced modified Becke and Johnson local (spin) density approximation (mBJLDA) is used. Calculated band structures and density of states plots with an integer magnetic moment of 4 μB and reveal half-metallic character. In addition, s–d exchange constants (N0α) and p–d exchange constant (N0β) are determined, which are in agreement with a distinctive magneto-optical experiment.

scholarly journals Structural, elastic, electronic, and magnetic properties of quaternary alloys BBi0.75Mn0.125N0.125 : a first-principles study

2020 ◽  
Vol 66 (5 Sept-Oct) ◽  
pp. 627
Author(s):  
S. Tab ◽  
A. Boudali ◽  
M. Berber ◽  
M. Driss khodja ◽  
O. Lhaj El Hachemi ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Ferromagnetic Phase ◽  
Generalized Gradient ◽  
Quaternary Alloys ◽  
Functional Theory ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
First Time ◽  
Metallic Ferromagnetism

In this study, we have employed the first-principle methods based on density functional theory to investigate the structural, elastic, electronic and magnetic properties of BBi0.75Mn0.125N0.125. The exchange and correlation potential are described by the generalized gradient approximation of Perdew, Burke and Ernzerhof (GGA-PBEsol) + SOC coupled with TB-mBJ approaches. The studied structure show that the compound BBi0.75Mn0.125N0.125 is stable in ferromagnetic phase, the elastic property indicate that the structure is brittle and mechanically stable. The half metallic description is predicted with energy spin band gap in spin up channel. The structure attributed half-metallic ferromagnetism could be suitable for spintronics devices. To our knowledge, this is the first time that a study has been done on this alloy and we would like it to serve as a reference for the next studies.

scholarly journals Ab Initio Study of Structure, Electronic and Magnetic Properties of YFe5 Phase Compound in the DFT Formalism

2016 ◽  
Vol 61 (1) ◽  
pp. 369-374 ◽  
Author(s):  
K. Gruszka ◽  
M. Nabiałek ◽  
T. Noga
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Population Analysis ◽  
Ab Initio Study ◽  
Electronic Band ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Phase Compound ◽  
Quantum Espresso

Paper presents results of studies on structural, electronic and magnetic properties of YFe5 compound using density functional theory (DFT) approach. The GGA functional with ultrasoft pseudopotentials were used as implemented in Quantum Espresso software. The structure of YFe5 compound was examined in three different states namely nonmagnetic, antiferromagnetic and ferromagnetic. Also two antiferromagnetic configurations were considered. From the total energy viewpoint the most likely ferromagnetic configuration is favorable. In order to achieve mentioned aims we present projected density of states, electronic band structure and Löwdin population analysis studies results.

Fe-DOPED Ga12N12 CLUSTERS: ELECTRONIC AND MAGNETIC PROPERTIES

2013 ◽  
Vol 27 (30) ◽  
pp. 1350222 ◽  
Author(s):  
PENGFEI LU ◽  
CHENGJIE WU ◽  
ZIXIANG CONG ◽  
YILUAN LI ◽  
XIANLONG ZHANG ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Density Functional ◽  
Population Analysis ◽  
Mulliken Population Analysis ◽  
Mulliken Population ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
The Density Functional Theory ◽  
Endohedral Doping

In this paper, we have investigated the structural, electronic and magnetic properties of Ga 12 N 12 cluster doped with monodoped and bidoped Fe atoms within the density functional theory (DFT). Substitutional, exohedral and endohedral doping are considered. It is observed that both monodoped and bidoped clusters tend to be in exohedral doping. Mulliken population analysis is performed to obtain the charge transfer and magnetic moment. The magnetic moment is mainly derived from 3d orbitals of Fe atom for all isomers, while the magnetic properties would rely on the Fe – Fe distance.

A DFT study of the electronic and magnetic properties of Cu2Cr1−xVxGa alloys

2018 ◽  
Vol 07 (04) ◽  
pp. 1850022
Author(s):  
S. Belhachi ◽  
S. Amari
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Heusler Alloys ◽  
Magnetic Behavior ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Lattice Constants ◽  
Electronic And Magnetic Properties ◽  
First Time

We have investigated the electronic and magnetic properties of the doped Heusler alloys Cu2Cr[Formula: see text]V[Formula: see text]Ga ([Formula: see text], 0.5, and 1) using first-principles density functional theory within the generalized gradient approximation scheme. Lattice constants of all phases were determined, and the absence of energy gap in both the spin channels predicts that the materials are metallic. The calculated formation energies are negative, indicating stability of these compounds. Electronic structure and magnetic behavior are reported for the first time for the Cu2Cr[Formula: see text]V[Formula: see text]Ga alloy. It was found that the alloys are ferromagnetic, and metallic witch is confirmed by GGA[Formula: see text]U calculation.

scholarly journals Dumbbell configuration of silicon adatom defects on silicene nanoribbons

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Huynh Anh Huy ◽  
Quoc Duy Ho ◽  
Truong Quoc Tuan ◽  
Ong Kim Le ◽  
Nguyen Le Hoai Phuong
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
Density Functional ◽  
Spin Moment ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Spin Degeneracy ◽  
Silicene Nanoribbons ◽  
Formation Energies

AbstractUsing density functional theory (DFT), we performed theoretical investigation on structural, energetic, electronic, and magnetic properties of pure armchair silicene nanoribbons with edges terminated with hydrogen atoms (ASiNRs:H), and the absorptions of silicon (Si) atom(s) on the top of ASiNRs:H. The calculated results show that Si atoms prefer to adsorb on the top site of ASiNRs:H and form the single- and/or di-adatom defects depending on the numbers. Si absorption defect(s) change electronic and magnetic properties of ASiNRs:H. Depending on the adsorption site the band gap of ASiNRs:H can be larger or smaller. The largest band gap of 1 Si atom adsorption is 0.64 eV at site 3, the adsorption of 2 Si atoms has the largest band gap of 0.44 eV at site 1-D, while the adsorption at sites5 and 1-E turn into metallic. The formation energies of Si adsorption show that adatom defects in ASiNRs:H are more preferable than pure ASiNRs:H with silicon atom(s). 1 Si adsorption prefers to be added on the top site of a Si atom and form a single-adatom defect, while Si di-adatom defect has lower formation energy than the single-adatom and the most energetically favorable adsorption is at site 1-F. Si adsorption atoms break spin-degeneracy of ASiNRs:H lead to di-adatom defect at site 1-G has the highest spin moment. Our results suggest new ways to engineer the band gap and magnetic properties silicene materials.

Metal Dichalcogenide Nanomeshes: Structural, Electronic and Magnetic Properties

2021 ◽  
Author(s):  
Mohamed Helal ◽  
H. M. El-Sayed ◽  
Ahmed A Maarouf ◽  
Mohamed Fadlallah
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Structural Stability ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Metal Dichalcogenides

Motivated by the successful preparation of two-dimensional transition metal dichalcogenides (2D- TMDs) nanomeshes in the last three years, we use density functional theory (DFT) to study the structural stability, mechanical,...

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