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.

Density Functional Theory Study of GdnO3 (n=1-5) Clusters

2012 ◽  
Vol 588-589 ◽  
pp. 51-54
Author(s):  
Lin Xu ◽  
Zong Lin Liu ◽  
Hong Kuan Yuan
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Moments ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Average Binding Energy ◽  
Generalized Gradient Approximation ◽  
Electronic Configurations ◽  
Homo Lumo

The geometries, stabilities, electronic and magnetic properties of small GdnO3(n=1-5) clusters have been systematically studied by using density functional theory with the generalized gradient approximation. We found that the Gd atoms and O atoms in GdnO3clusters prefer three and two coordination, respectively, which origin from the electronic configurations of Gd and O atoms. The results show that Gd2O3cluster is more stable than its respective neighbors, which is reflected from its high average binding energy and high HOMO-LUMO gap. In addition, we calculate the magnetic properties of GdnO3clusters. The local magnetic moments of the Gd atom in the GdnO3clusters exhibit a weak dependence on the O atoms, which are slightly enhanced with the increasing of the number of Gd atom.

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.

Theoretical Study of Geometries, Stabilities, and Electronic Properties of Cationic (FeS)n+ (n = 1–5) Clusters

2016 ◽  
Vol 71 (1) ◽  
pp. 45-51 ◽  
Author(s):  
A. Li-Ta ◽  
Zhang Yu ◽  
Bai Jian-Ping ◽  
Zhang Shuai ◽  
Li Gen-Quan ◽  
...  
Keyword(s):  
Density Functional ◽  
Global Minimum ◽  
Magnetic Moments ◽  
Three Dimensional ◽  
Binding Energies ◽  
Functional Theory ◽  
Ground State Structures ◽  
Homo Lumo ◽  
Geometric Optimisation ◽  
Theoretical Results

AbstractWe have performed unbiased searches for the global minimum structures of (FeS)n+ (n=1–5) clusters using the CALYPSO method combined with density functional theory geometric optimisation. A large number of low-lying isomers are optimised at the B3PW91/6-311+G* theory level. Accurate ab initio calculations and harmonic vibrational analyses are undertaken to ensure that the optimised geometries are true minimum. They show that the most stable structures begin to exhibit three-dimensional (3D) configurations at n=3. The relative stabilities of (FeS)n+ clusters for the ground-state structures are analysed on the basis of binding energies and HOMO-LUMO gaps. The theoretical results indicate that the binding energies of (FeS)n+ tend to increase with cluster size. The maxima of HOMO-LUMO gaps (3.88 eV) for the most stable configurations appear at (FeS)+. Moreover, we have found that the (FeS)2+ cluster possesses the lowest local magnetic moments compared to the other species. The origin of this magnetic phenomenon is also analysed in detail.

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.

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.

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.

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.

DFT Study of Structure, Electronic, Optical and Magnetic Properties of ZnO and Cu-Doped ZnO Clusters

2011 ◽  
Vol 483 ◽  
pp. 569-573
Author(s):  
Jian Ning Ding ◽  
Xiu Qin Wang ◽  
Ning Yi Yuan
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Moments ◽  
Functional Theory ◽  
Optical And Magnetic Properties ◽  
Doped Zno ◽  
Zno Clusters ◽  
Homo Lumo ◽  
Stable Unit

The structure, polarizability and magnetic properties of ZnnOn and Cu-doped Znn-1On (n=2-12, 16) clusters are theoretically investigated using density-functional theory (DFT) at B3LYP/LanL2DZ level. For pure ZnnOn clusters, Zn3O3, Zn8O8 and Zn12O12 are relatively more stable unit, and the ZnnOn clusters with bigger HOMO-LUMO gap tends to have larger <α>/2n. For Cu-doped Znn-1On clusters, the substitution of Zn by Cu atom narrows the HOMO-LUMO gaps and enhances polarizability. In single-doped CuZnn-1On clusters, the magnetic moments of O atoms bonded with Cu atoms are ferromagnetically coupled to the moments of the Cu atoms.

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.

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