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.

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 Structural, Electronic, and Magnetic Properties of Mn4N Perovskite: Density Functional Theory Calculations and Monte Carlo Study

2019 ◽  
Vol 33 (5) ◽  
pp. 1507-1512 ◽  
Author(s):  
A. Azouaoui ◽  
M. El Haoua ◽  
S. Salmi ◽  
A. El Grini ◽  
N. Benzakour ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Magnetic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Generalized Gradient ◽  
Critical Temperatures ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

AbstractIn this paper, we have studied the structural, electronic, and magnetic properties of the cubic perovskite system Mn4N using the first principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GGA). The obtained data from DFT calculations are used as input data in Monte Carlo simulation with a mixed spin-5/2 and 1 Ising model to calculate the magnetic properties of this compound, such as the total, partial thermal magnetization, and the critical temperatures (TC). The obtained results show that Mn4N has a ferrimagnetic structure with two different sites of Mn in the lattice and presents a metallic behavior. The obtained TC is in good agreement with experimental results.

Ab-initio DFT simulation of electronic and magnetic properties of Tin+1and FeTin clusters

2021 ◽  
Author(s):  
Rachida Haichour ◽  
Sofiane MAHTOUT
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Three Dimensional ◽  
Binding Energies ◽  
Chemical Hardness ◽  
Generalized Gradient ◽  
Cage Structure ◽  
Electronic And Magnetic Properties ◽  
The Stability

Abstract We report a computational investigation of the electronic and magnetic properties of neutral Tin+1and FeTin (n=1-10) clusters using ab-initio calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA). The best structures for Tin+1and FeTin clusters are planar for size n<5, while from n = 5, they showed a compact three dimensional cage structure. For the best structures of the FeTin clusters, the Fe atoms favors the peripheral position with highest coordination with the neighboring Ti atoms. The evolution as a function of the size of the average binding energies (Eb/atom) and HOMO–LUMO gaps of Tin+1 and FeTin (n=1-10) clusters are studied. The stability results show that the Tin+1 clusters have relatively higher stability than the FeTin cluster with the same size. In addition, the vertical ionization potentials and electron affinities, chemical hardness and atomic magnetic moment of Tin+1and FeTin (n=1-10) clusters are also investigated.

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 Computational Study of the Structural, Electronic and Magnetic Properties of Nanoclusters of Cu2O and CuO: Ab-Initio Approach

2020 ◽  
Vol 6 (1) ◽  
pp. 68-72
Author(s):  
T. P. Yadav ◽  
G. C. Kaphle ◽  
A. Srivastava
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Magnetic Moments ◽  
Minimum Energy ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Electronic And Magnetic Properties ◽  
Ab Initio Approach

The structural, electronic and magnetic properties of the nanoclusters of (Cu2O) n= 1, 2, 3 and (CuO) m = 2, 4, 6 have computationally studied. Density Functional Theory incorporated in Atomistic tool kit (ATK-DFT) calculators with exchange-correlation functional (SGGA+U) based ab-initio approach is applied for simulation and calculation of these nanoclusters. In the computational study, the nanoclusters (Cu2O)1, (Cu2O)3 , (CuO)2 and (CuO)6 show semiconducting behavior whereas (Cu2O)2 and (CuO)4 show semi-metallic behaviors. The nanoclusters (Cu2 O)1 and (Cu2O)3 show diamagnetic, (Cu2O)2 and (CuO)4 show ferromagnetic, (CuO)2 and (CuO)6 show antiferromagnetic behaviors. The magnetic moments 0.28μB and 0.03 μB are observed in the nanoclusters (Cu2O)2 and (CuO)4 while others are found to be as nonmagnetic . The total energy of nanoclusters have found to be decreasing towards total minimum energy with increasing number of atoms of copper oxides. The nanoclusters (Cu2O) n = 1, 2, 3 and (CuO) m = 2, 4, 6 are used in various applications as in the synthesis of technological materials. The analysis of the effects of bond length and binding energy with the size of nanoclsters have been presented.

A Density Functional Study of Ho-Doped Sin (n=1-12, 16, and 18) Clusters

2011 ◽  
Vol 130-134 ◽  
pp. 1035-1038
Author(s):  
Zong Lin Liu ◽  
Hong Kuan Yuan ◽  
Hong Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Surface Site ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory

The geometric, electronic, and magnetic properties of Ho-doped Sin (n=1-12, 16, and 18) clusters are studied via the density functional theory with the generalized gradient approximation. The results show that the Ho atom in the most stable HoSin clusters always occupies the surface site. Starting from n=18, the Ho atom abruptly drops into the center of Si frame, forming the Ho-encapsulated Si cages. The stabilities of HoSin clusters increase with increasing size n. The Ho atom in HoSin clusters enhances their chemical activities. Moreover, the magnetisms of HoSin clusters are independent of their geometric structures, and the Si and Ho atoms are antiferromagnetic.

Structural, electronic and magnetic properties of small FemVn (m + n ≤ 6) clusters: First-principles calculation

2018 ◽  
Vol 32 (27) ◽  
pp. 1850295
Author(s):  
R. Shan ◽  
Jin Lv ◽  
H. S. Wu
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
First Principles Calculation ◽  
Antiferromagnetic Coupling ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Net Charge ◽  
Electronic And Magnetic Properties ◽  
Ground State Structures ◽  
Alloy Clusters

In this paper, the structural, electronic and magnetic properties of small Fe[Formula: see text]V[Formula: see text] (m+n [Formula: see text] 6) clusters have been investigated systematically within the framework of the generalized gradient approximation density-functional theory. The results indicate that the low lying isomers of Fe[Formula: see text]V[Formula: see text] alloy clusters all present the classical closely packed geometries with different chemical order when m + n [Formula: see text] 4; the ground state structures prefer to form the Fe–V as much as possible in small proportion V doping. The binding energy of Fe[Formula: see text]V[Formula: see text] clusters always increases with the successive V substitution. The V atom mono-doped and bi-doped make the magnetism of Fe[Formula: see text] clusters decrease 7 [Formula: see text], respectively. With V atom doping increasing, the magnetism presents an overall decreased tendency. The magnetic order bewteen Fe and V atoms undergoes a transition from antiferromagnetic coupling in Fe-rich clusters to the coexistence of antiferromagnetic and ferromagnetic couplings in V-rich clusters, and the atom net charge usually transfer from V to Fe atom in Fe[Formula: see text]V[Formula: see text] alloy clusters.

ELECTRON DOPING EFFECTS ON ELECTRONIC AND MAGNETIC PROPERTIES IN Sr2FeReO6

2011 ◽  
Vol 25 (29) ◽  
pp. 2259-2267 ◽  
Author(s):  
Q. F. LI ◽  
L. WANG ◽  
J. L. SU
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Ferromagnetic Interaction ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Doping Effects ◽  
Electronic Doping ◽  
La Doped

We have investigated the electronic and magnetic properties of electron-doped Sr 2-x La x FeReO 6 (x = 0.0, 0.25, 0.5) using first-principles density functional theory within the generalized gradient approximation (GGA) and GGA + U schemes. Our results reveal that the symmetry of the La -doped compounds is decreased from tetragonal I4/m for perfect sample to monoclinic P21/n. With increasing La content the absolute magnetic moment of the Re site increases distinctly and the doped electrons are considered to occupy mainly the down-spin Re 5d band from the band calculation. Electronic doping is found to enhance the Curie temperature (T c ) and stabilize the ferromagnetic half-metallic ground states of Sr 2 FeReO 6. And it is found that the increase of T c is mainly caused by the increase of ferromagnetic interaction between the Fe – O – Fe .

scholarly journals Electronic and Magnetic Properties of Double Perovskites Nd2MgIrO6

2016 ◽  
Vol 3 (1) ◽  
pp. 50 ◽  
Author(s):  
Madhav Prasad Ghimire ◽  
Gopi Chandra Kaphle ◽  
R.K. Thapa
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Full Potential ◽  
Double Perovskites ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Electronic And Magnetic Properties ◽  
Strong Hybridization ◽  
Linearized Augmented Plane Wave

<p>We have studied the electronic and magnetic properties of double perovskites Nd<sub>2</sub>MgIrO<sub>6</sub> by means of full-potential linearized augmented plane wave (FP-LAPW) method based on density-functional theory (DFT). For the exchange-correlation potential, generalized gradient approximation (GGA) has been used. Based on our DFT calculations, Nd<sub>2</sub>MgIrO<sub>6</sub> is found to have an antiferromagnetic (AFM) ground state. The material shows Mott-Hubbard type insulator, which is observed to occur due to strong correlation in Nd-4f and Ir-5d states in addition to large crystal distortion, observed in the system. Strong hybridization between O-2p, Ir-5d and Nd-4f electrons are observed from the density of states findings. Our results shows that the 5d electrons of Ir hybridize strongly with O-2p states close to the Fermi level giving rise to the insulating state with a Mott-gap of ~0.9 eV in Nd<sub>2</sub>MgIrO<sub>6</sub>. Our study suggests that the total magnetic moment reduces to 5.0 μ<sub>B</sub> per formula unit as a result of itinerant super-exchange rather than the exchange interaction involving individual ions of Nd and Ir atoms.</p><p>Journal of Nepal Physical Society Vol.3(1) 2015: 50-54</p>

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