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.

Stability, Electronic and Magnetic Properties of Ca3Ru2O7

2011 ◽  
Vol 217-218 ◽  
pp. 924-929
Author(s):  
Jin Hong Xue ◽  
Jing Chao Chen ◽  
Jie Yu ◽  
Jing Feng ◽  
Yong Pan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Cohesive Energy ◽  
Density Functional ◽  
Theoretical Study ◽  
Magnetic Moments ◽  
Covalent Bonds ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
The Stability

Ca3Ru2O7 is new tpye of thermoelectric materials.A theoretical study is presented for the stability, electronic and magnetic properties of three phases of this new thermoelectric materials in the framework of density functional theory (DFT). The calculated cohesive energy is -7.94eV/unit. AFM2 are less stable than other pahses. Electronic calculations indicate that Ca3Ru2O7 is metallic in nature. The covalent bonds in these structures are due to orbital overlap between p bands of O and d bands of Ru, and DOS at Fermi level are dominated by d bands of Ru. FM phase have obvious magnetic moments.

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.

STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF SMALL TinAl (n=1–8) CLUSTERS

2004 ◽  
Vol 15 (06) ◽  
pp. 775-782
Author(s):  
J. XIANG ◽  
X. H. YAN ◽  
Y. L. MAO ◽  
Y. XIAO ◽  
S. H. WEI
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Moments ◽  
Aluminum Atom ◽  
Energy Difference ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Ground State Structures ◽  
Equilibrium Geometries ◽  
Homo Lumo

Equilibrium geometries, stabilities, electronic and magnetic properties of Ti n Al (n=1–8) clusters have been studied by using density-functional theory (DFT). The ground-state structures of Ti n Al clusters have been obtained. The resulting geometries show that the aluminum atom remains on the surface of clusters. The evolution of energy difference and gap (HOMO–LUMO) with size of cluster shows Ti 4 Al cluster to be endowed with special stability. The average magnetic moments and the density of states (DOS) are also presented.

Ab Initio Calculations of Magnetic Properties of Perovskite Surfaces and Heterostructures

2016 ◽  
Vol 845 ◽  
pp. 105-110 ◽  
Author(s):  
Sergey Dunaevsky ◽  
Evgeny Mikhailenko
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Ultrathin Films ◽  
Density Functional ◽  
Magnetic Moments ◽  
Surface Layers ◽  
Functional Theory ◽  
Local Moments ◽  
Spin Polarized ◽  
Total Energies

The results of "ab-initio" calculations of spin - polarized electronic structure, total energy and the local atomic magnetic moments of some manganite surfaces are presented. A slab consisting of one, three, five or, in some cases, seven layers of Mn-O atoms. is used to model the CaMnO3 (CMO), LaMnO3 (LMO) (001) surface. Total energies calculations of magnetic properties of manganites surfaces were performed using density-functional theory (DFT) and the pseudopotential method. We have found that on the surface layers without structural optimization manganese atomic magnetic moment is higher than in the bulk and “dead layers”, where all the local moments are zero, have not been found. All the above ultrathin films appeared ferromagnetic semimetals with almost complete polarization of DOS near the Fermi level.

THE FIRST PRINCIPLES CALCULATION OF STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF MnXY (X = Ru, Rh AND Y = Ga, Ge, Sb) ALLOYS

2011 ◽  
Vol 25 (26) ◽  
pp. 2079-2090 ◽  
Author(s):  
S. M. MONIRI ◽  
Z. NOURBAKHSH ◽  
M. MOSTAJABODAAVATI
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Density Functional ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Local Magnetic Moment ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Half Metallic ◽  
Electronic And Magnetic Properties

The structural, electronic and magnetic properties of MnXY ( X = Ru , Rh and Y = Ga , Ge , Sb ) Heusler alloys are studied using density functional theory by the WIEN2k package. These materials are ferromagnetic. Also they have some interesting half-metallic properties. The electron density of states, total and local magnetic moment of these alloys are calculated. We have calculated the effective Coulomb interaction U eff using the ab initio method. We have compared the magnetic moments of these alloys in GGA and LDA + U with the Slater–Pauling rule. Furthermore the effect of hydrostatic pressure on the magnetic moment of these alloys is studied. The calculated results are fitted with a second order polynomial.

Electronic and Magnetic Properties of Rare-Earth Atoms Absorbed on Graphene Sheet: A Theoretical Study

2015 ◽  
Vol 645-646 ◽  
pp. 40-44 ◽  
Author(s):  
Qing Xiao Zhou ◽  
Zhi Bing Fu ◽  
Chao Yang Wang ◽  
Xi Yang ◽  
Lei Yuan ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Magnetic Moments ◽  
Hollow Site ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Adsorption Structure ◽  
Metal Atoms ◽  
The Density Functional Theory

The electronic and magnetic properties of graphene functionalized by 4f-orbital RE-metal atoms (Ce, Nd, Sm and Eu) were investigated by the density functional theory (DFT) calculations. The results of binding energy and geometry parameters showed that the hollow site, the center of a carbon hexagon, was the most stable adsorption structure. Furthermore, the PDOS results suggested that the electronic hybridization between the RE-adatoms and C atoms was mainly contributed by the 5d orbitals, whereas the 4f-orbital of the metal adatoms dominated the net magnetic moments of the systems significantly.

A DFT Study of Electronic and Magnetic Properties of Cr2O3 using Spin-Polarized Approach

2018 ◽  
Vol 1 (1) ◽  
pp. 91-96
Author(s):  
Abeer E. Aly ◽  
D. P. Rai
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Electronic And Magnetic Properties ◽  
The Density Functional Theory ◽  
Spin Polarized ◽  
Correlation Approximation

The study of Cr2O3 magneto-electric material, particularly, the profound understanding of its antiferro-magnetic, is vital for its spintronics applications. In this paper, we present a study on electronic and magnetic properties of Cr2O3 crystal using the first-principles calculations based on the density functional theory. For more accurate results, additional Hubbard (U) parameter has been employed to GGA as well. Our calculated results are homogeneous with available experimental measurements. Results show the effects produced by GGA+U method upon the electronic and magnetic features of the material. We prove that, the spherically symmetric GGA+U approach for exchange correlation approximation portray is a superior depiction of electronic and magnetic properties of Cr2O3.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

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