scholarly journals Structural, electronic, and magnetic properties of Ni nanoparticles supported on the TiC(001) surface

2020 ◽  
Vol 22 (45) ◽  
pp. 26145-26154
Author(s):  
Pablo Lozano-Reis ◽  
Ramón Sayós ◽  
José A. Rodriguez ◽  
Francesc Illas
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moments ◽  
Ni Nanoparticles ◽  
Electronic And Magnetic Properties ◽  
Ni Clusters

Ni clusters adsorb on TiC with a quenching in their magnetic moments.

An ab initio investigation of the electronic and magnetic properties of graphite and nickel-doped graphite

2021 ◽  
Vol 93 (4) ◽  
pp. 40401
Author(s):  
Abdellah Sellam ◽  
El Kebir Hlil ◽  
Rodolphe Heyd ◽  
Abdelaziz Koumina
Keyword(s):  
Magnetic Properties ◽  
Total Energy ◽  
Magnetic Moments ◽  
Structure Optimization ◽  
Crystallographic Structure ◽  
Ni Doping ◽  
Potential Approximation ◽  
Metallic Behavior ◽  
Electronic And Magnetic Properties ◽  
Forms Of Carbon

In this paper, the KKR (Korringa, Kohn, and Rostoker) is presented with coherent potential approximation methods which is used to investigate the electronic and magnetic properties of allotropic graphite forms of carbon and nickel-doped graphite. The density of states (DOS), band structure, total energy, and the magnetic moments of atoms are computed. The crystallographic structure optimization is carried out by evaluating the total energy as a function of unit lattice parameters. The DOS analysis reveals a partially metallic behavior of the compound. The magnetism vs the Ni-doping content in C1−xNix is also investigated by computing moments induced on atoms; the sensitivity of the magnetism to Ni-doping is also analyzed.

A perspective on the magnetism of alkanethiol-coated gold thin films

2018 ◽  
Vol 96 (11) ◽  
pp. 985-991 ◽  
Author(s):  
Pengcheng Dong ◽  
Simon Trudel
Keyword(s):  
Thin Films ◽  
Magnetic Properties ◽  
Magnetic Moments ◽  
Self Assembled Monolayers ◽  
Electronic And Magnetic Properties ◽  
Ferromagnetic Behaviour ◽  
Weak Magnetism ◽  
Assembled Monolayers ◽  
Gold Thin Films ◽  
Chain Lengths

Intriguing ferromagnetic behaviour has been reported in gold thin films — a diamagnetic material in the bulk — wherein large magnetic moments and uncommon anisotropy are often hallmark features. The tuning of the electronic and magnetic properties by the presence of molecular self-assembled monolayers has been proposed. In this work, we present the study of the magnetism of a wide collection of alkanethiols of differing chain lengths coated on Au. We find no or only very weak magnetism, casting doubt on the universality and reproducibility of this phenomenon.

MAGNETIC PROPERTIES OF Ni NANOPARTICLES

2006 ◽  
Vol 20 (25n27) ◽  
pp. 4390-4394 ◽  
Author(s):  
Y. T. JEON ◽  
J. Y. MOON ◽  
G. H. LEE ◽  
J. PARK
Keyword(s):  
Magnetic Properties ◽  
Saturation Magnetization ◽  
Magnetic Moments ◽  
Particle Diameter ◽  
Average Particle ◽  
Ni Nanoparticles ◽  
Size Dependent

We investigated the size dependent magnetic properties of Ni nanoparticles. We prepared four samples with average particle diameters of 7.0, 14.0, 16.5, and 20.0 nm. The blocking temperatures (TBs) were 40.0, 150.0, 250.0, and ~ 300.0 K for the above Ni nanoparticles, respectively. Saturation magnetization increased with increasing particle diameter due to the reduced magnetic moments of surface atoms. The coercivities at 5 K ranged from 270 and 340 Oe, whereas those at 300 K were zero due to superparamagnetism.

Structural, Electronic, and Magnetic Properties of Small Ni Clusters

1996 ◽  
Vol 100 (42) ◽  
pp. 16874-16880 ◽  
Author(s):  
G. L. Estiu ◽  
M. C. Zerner
Keyword(s):  
Magnetic Properties ◽  
Electronic And Magnetic Properties ◽  
Ni Clusters

Electronic and Magnetic Properties of Ternary Stannides RERhSn (RE = Tb, Dy and Ho)

2011 ◽  
Vol 170 ◽  
pp. 74-77 ◽  
Author(s):  
Kazimierz Łątka ◽  
Jacek Gurgul ◽  
Andrzej W. Pacyna ◽  
Rainer Pöttgen
Keyword(s):  
Magnetic Properties ◽  
Electric Field ◽  
Magnetic Moment ◽  
Magnetic Moments ◽  
Magnetic Studies ◽  
Crystalline Electric Field ◽  
Electric Field Effects ◽  
Electronic And Magnetic Properties ◽  
Field Effects

The results of magnetic studies and Mössbauer investigations made with 119Sn source are reviewed for the series of RERhSn (RE = Tb, Dy and Ho) compounds crystallizing in the same hexagonal ZrNiAl-type of structure. The role of crystalline electric field effects in the establishing of magnetic moment orientations observed in these compounds and their influence on the observed magnitudes of magnetic moments are discussed.

The geometric, electronic, and magnetic properties of Ag5X+ (X=Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) clusters

2006 ◽  
Vol 124 (18) ◽  
pp. 184319 ◽  
Author(s):  
Ewald Janssens ◽  
Xin Juan Hou ◽  
Minh Tho Nguyen ◽  
Peter Lievens
Keyword(s):  
Magnetic Properties ◽  
Electronic And Magnetic Properties ◽  
Ni Clusters

Structural, Electronic and Magnetic Properties of CaSe Doped with 3d (V, Cr and Mn)

SPIN ◽  
2021 ◽  
Author(s):  
Youcef Daoudi ◽  
Hadj Moulay Ahmed Mazouz ◽  
Brahim Lagoun ◽  
Ali Benghia
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Density Functional ◽  
Magnetic Moments ◽  
Plane Waves ◽  
Double Exchange ◽  
Spin Splitting ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic And Magnetic Properties

We report first-principles investigation on structural, electronic and magnetic properties of 3d transition metal element-doped rock-salt calcium selenide Ca[Formula: see text]TMxSe (TM = V, Cr and Mn) at concentrations [Formula: see text] = 0.0625, 0.125 and 0.25. We performed the calculations in the framework of the density functional theory (DFT) using the full-potential linearized augmented plane waves plus local orbitals (FP-LAPW+lo) method within the Wu–Cohen generalized gradient approximation (WC-GGA) for the structural optimization and the Tran–Blaha modified Becke–Johnson (TBmBJ) potential for the electronic and the magnetic properties. The computed spin-polarized band structures and densities of states show that Ca[Formula: see text]CrxSe compounds at all studied concentrations are half-metallic ferromagnets with a complete spin polarization of 100% at Fermi-level while the Ca[Formula: see text]VxSe and Ca[Formula: see text]MnxSe are ferromagnetic semiconductors. The total magnetic moments for Ca[Formula: see text]VxSe, Ca[Formula: see text]CrxSe, and Ca[Formula: see text]MnxSe show the integer values of 3[Formula: see text][Formula: see text], 4[Formula: see text][Formula: see text], and 5[Formula: see text][Formula: see text], respectively, with a major contribution of transition metal elements (TM) in the total magnetization. Also, we reported the calculated exchange constants [Formula: see text] and [Formula: see text] and the band edge spin splitting of the valence ([Formula: see text]) and conduction ([Formula: see text]) bands. The ferromagnetism of these compounds is due to the super-exchange and the double-exchange mechanisms in addition to the strong p–d exchange interaction. Therefore, the predicted results indicate that the diluted Ca[Formula: see text]TMxSe (TM = V, Cr, Mn) compounds are suitable candidates for a possible application in the field of spintronic technology.

scholarly journals Contribution of on-site Coulomb repulsion energy to structural, electronic and magnetic properties of SrCoO3 for different space groups: first-principles study

2018 ◽  
Vol 35 (4) ◽  
pp. 846-856 ◽  
Author(s):  
Shibghatullah Muhammady ◽  
Inge M. Sutjahja
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moments ◽  
Coulomb Repulsion ◽  
Lattice Parameter ◽  
Experimental Result ◽  
Generalized Gradient ◽  
Teller Distortion ◽  
Space Group ◽  
Space Groups ◽  
Electronic And Magnetic Properties

Abstract We report structural, electronic, and magnetic properties of SrCoO3 in Pm3̅m and P4/mbm space groups, which are calculated by using generalized gradient approximation corrected with on-site Coulomb repulsion U and exchange energies J. The cubic lattice parameter a and local magnetic moments of Co (μCo) are optimized by varying U at Co 3d site. Employing ultrasoft pseudopotential, the values of U = 8 eV and J = 0.75 eV are the best choice for Pm3̅m space group. We found the value of μCo = 2.56 μB, which is consistent with the previous results. It was also found that Co 3d, hybridized with O 2p, is the main contributor to ferromagnetic metallic properties. Besides, norm-conserving pseudopotential promotes a, which is in good agreement with experimental result. However, it is not suitable for P4/mbm space group. By using ultrasoft pseudopotential, the value of U = 3 eV (J = 0.75) is the most suitable for P4/mbm group. Ferromagnetic metallic properties, Jahn-Teller distortion, and reasonable lattice parameters have been obtained. This study shows that U has significant contribution to the calculated properties and also points out that P4/mbm space group with US-PP is suitable to describe experimental results.

ELECTRONIC AND MAGNETIC PROPERTIES OF SILICENE AND SILICANE NANORIBBONS

2013 ◽  
Vol 02 (02) ◽  
pp. 1350011 ◽  
Author(s):  
KAI LI ◽  
ANNA SHIN HWA LEE ◽  
YONG-WEI ZHANG ◽  
HUI PAN
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Magnetic Moments ◽  
Ground States ◽  
Band Gaps ◽  
Metastable States ◽  
First Principles Calculations ◽  
Ribbon Width ◽  
Electronic And Magnetic Properties ◽  
Silicene Nanoribbons

In this paper, first-principles calculations are carried out to study the electronic and magnetic properties of silicene and silicane nanoribbons, with and without H -passivation at the edges. We predict that the armchair nanoribbons are nonmagnetic and semiconducting. Interestingly, the band gaps of armchair silicene nanoribbons show oscillating behavior as the ribbon width increases. When their edges are passivated with H atoms, However, the oscillating phase is reversed. The zigzag nanoribbons are anti-ferromagnetic and semiconducting in their ground states, except that the zigzag silicane nanoribbons with edges passivated by H atoms are nonmagnetic. The zigzag silicane nanoribbons with bare edges show the highest magnetic moments in their ground states. The band gaps of zigzag nanoribbons in their ground states decrease with the increment of width. The metastable states of zigzag silicene nanoribbons are ferromagnetic and metallic. The zigzag silicane nanoribbons with bare edges are ferromagnetic and semiconducting in their metastable states. The silicene/silicane nanoribbons with attractive functions, which are achievable by edge engineering or external fields, may be applied to spintronic technologies and nanodevices.

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