Epitaxial Layers of FCC FE on CU(001)

1988 ◽  
Vol 143 ◽  
Author(s):  
R. F. Willis ◽  
R. Morra ◽  
F. d'Almeida ◽  
G. Mankey ◽  
M. Kief
Keyword(s):  
Magnetic Anisotropy ◽  
Density Functional ◽  
Structural Investigation ◽  
Layer By Layer ◽  
Magnetic Exchange ◽  
Lattice Volume ◽  
Atomic Spin ◽  
Magnetic Exchange Coupling ◽  
Spin Moments ◽  
Reflectance Measurements

Metastable films of fcc Fe epitaxed to Cu(001) show unusual ferromagnetic properties(1). Changes in the lattice volume occur with film thickness in the 1 to 5 monolayer range, reflecting changes in the magnitude of the spin moments and the magnetic exchange coupling. The associated uniaxial strain is manifest in strong magnetic anisotropy, layer by layer lattice expansion, phonon softening, and surface layer atomic reconstructions. We present LEED results of a detailed structural investigation, neutron reflectance measurements of the spin moments, surface magneto-optic Kerr effect studies of the magnetic anisotropy, and angle resolved photoemission of the electronic states. The observed effects are due to the strain-related kinetic energy associated with the formation of the atomic spin moments, predicted by spin-density-functional calculations of bulk fcc Fe(2).

Theoretical insights into the origin of magnetic exchange and magnetic anisotropy in {ReIV–MII} (M = Mn, Fe, Co, Ni and Cu) single chain magnets

2016 ◽  
Vol 45 (19) ◽  
pp. 8201-8214 ◽  
Author(s):  
Saurabh Kumar Singh ◽  
Kuduva R. Vignesh ◽  
Velloth Archana ◽  
Gopalan Rajaraman
Keyword(s):  
Magnetic Anisotropy ◽  
Exchange Interaction ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Magnetic Coupling ◽  
Single Chain ◽  
Magnetic Exchange Interaction ◽  
Magnetic Exchange ◽  
Single Chain Magnets

Density functional calculations have been performed on a series of {ReIV–MII} (M = Mn(1), Fe(2), Co(3), Ni(4), Cu(5)) complexes to compute the magnetic exchange interaction between the ReIV and MII ions, and understand the mechanism of magnetic coupling in this series.

A Short Review on the Magnetic Effects Occurring at Organic Ferromagnetic Interfaces Formed between Benzene-Like Molecules and Graphene with Ferromagnetic Surfaces

2014 ◽  
Vol 69 (7) ◽  
pp. 360-370 ◽  
Author(s):  
Nicolae Atodiresei ◽  
Vasile Caciuc ◽  
Predrag Lazić
Keyword(s):  
Density Functional ◽  
Organic Materials ◽  
Short Review ◽  
Magnetic Exchange ◽  
Magnetization Direction ◽  
Functional Theory ◽  
Magnetic Exchange Coupling ◽  
Magnetic Surfaces ◽  
Strong Hybridization ◽  
Device Applications

In this article, we briefly summarize our results gained from recent density functional theory simulations aimed to investigate the interaction between organic materials containing π-electrons (i. e., several benzene-like molecules and graphene) with ferromagnetic surfaces. We show how the strong hybridization between the pz-electrons that initially form the π molecular orbitals with the magnetic d-states of the metal influences the spin polarization, the magnetic exchange coupling, and the magnetization direction at hybrid organic-ferromagnetic interface. From a practical perspective, these properties play a very important role for device applications based on organic materials and magnetic surfaces.

scholarly journals DFT Investigations of the Magnetic Properties of Actinide Complexes

2019 ◽  
Vol 5 (1) ◽  
pp. 15 ◽  
Author(s):  
Lotfi Belkhiri ◽  
Boris Le Guennic ◽  
Abdou Boucekkine
Keyword(s):  
Magnetic Properties ◽  
Exchange Coupling ◽  
Density Functional ◽  
Magnetic Hysteresis ◽  
Molecular Magnets ◽  
Blocking Temperature ◽  
Magnetic Exchange ◽  
Hartree Fock ◽  
Magnetic Exchange Coupling ◽  
Metal Metal

Over the past 25 years, magnetic actinide complexes have been the object of considerable attention, not only at the experimental level, but also at the theoretical one. Such systems are of great interest, owing to the well-known larger spin–orbit coupling for actinide ions, and could exhibit slow relaxation of the magnetization, arising from a large anisotropy barrier, and magnetic hysteresis of purely molecular origin below a given blocking temperature. Furthermore, more diffuse 5f orbitals than lanthanide 4f ones (more covalency) could lead to stronger magnetic super-exchange. On the other hand, the extraordinary experimental challenges of actinide complexes chemistry, because of their rarity and toxicity, afford computational chemistry a particularly valuable role. However, for such a purpose, the use of a multiconfigurational post-Hartree-Fock approach is required, but such an approach is computationally demanding for polymetallic systems—notably for actinide ones—and usually simplified models are considered instead of the actual systems. Thus, Density Functional Theory (DFT) appears as an alternative tool to compute magnetic exchange coupling and to explore the electronic structure and magnetic properties of actinide-containing molecules, especially when the considered systems are very large. In this paper, relevant achievements regarding DFT investigations of the magnetic properties of actinide complexes are surveyed, with particular emphasis on some representative examples that illustrate the subject, including actinides in Single Molecular Magnets (SMMs) and systems featuring metal-metal super-exchange coupling interactions. Examples are drawn from studies that are either entirely computational or are combined experimental/computational investigations in which the latter play a significant role.

A novel and facile route to in-situ formation of composites with dual coupling interactions for considerable millimeter-wave absorption performance

2021 ◽  
Author(s):  
Chuyang Liu ◽  
Tao Jiang ◽  
Tian Gao ◽  
Guangxian Xia ◽  
Yufan Cao ◽  
...  
Keyword(s):  
Millimeter Wave ◽  
Exchange Coupling ◽  
Ferromagnetic Coupling ◽  
Soft Magnetic ◽  
Magnetic Exchange ◽  
Magnetic Exchange Coupling ◽  
Absorption Performance ◽  
In Situ Formation ◽  
Facile Route

It is well known that both hard/soft magnetic exchange-coupling and ferroelectric-ferromagnetic coupling could facilitate the microwave absorption behavior. Herein, we propose the BaZrxFe12-xO19/Fe3O4/BaZrO3 composites to integrate the advantages of the...

scholarly journals Transferrable property relationships between magnetic exchange coupling and molecular conductance

2020 ◽  
Vol 11 (42) ◽  
pp. 11425-11434
Author(s):  
Martin L. Kirk ◽  
Ranjana Dangi ◽  
Diana Habel-Rodriguez ◽  
Jing Yang ◽  
David A. Shultz ◽  
...  
Keyword(s):  
Exchange Coupling ◽  
Semiquinone Radical ◽  
Magnetic Exchange ◽  
Magnetic Exchange Coupling ◽  
Coupling Parameters ◽  
Molecular Conductance

Calculated conductance through Aun–S–Bridge–S–Aun constructs are compared to experimental magnetic exchange coupling parameters in TpCum,MeZn(SQ–Bridge–NN) complexes, where SQ = semiquinone radical and NN = nitronylnitroxide radical.

Magnetic exchange coupling in tetranuclear copper clusters of the type [Cu4(μ4O)Cl6−nBrnL4]

2001 ◽  
Vol 344 (3-4) ◽  
pp. 305-309 ◽  
Author(s):  
Roman Boča ◽  
L'ubor Dlháň ◽  
Darina Makáňová ◽  
Jerzi Mrozinski ◽  
Gregor Ondrejovič ◽  
...  
Keyword(s):  
Exchange Coupling ◽  
Magnetic Exchange ◽  
Copper Clusters ◽  
Magnetic Exchange Coupling

Physical properties of chalcopyrite-type Cu1−xAgxGaTe2 by first-principles study

2016 ◽  
Vol 30 (30) ◽  
pp. 1650373 ◽  
Author(s):  
Li Xue ◽  
Yi-Ming Ren ◽  
Zheng-Long Hu
Keyword(s):  
Thermal Conductivity ◽  
Elastic Constants ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Lattice Parameter ◽  
Functional Theory ◽  
Lattice Volume ◽  
Te Material ◽  
Ag Substitution ◽  
Good Agreement

[Formula: see text] is a promising thermoelectric (TE) material for high temperature TE applications. This work systematically investigated the structural, elastic and thermodynamic properties of [Formula: see text] ([Formula: see text] = 0, 0.25, 0.5, 0.75 and 1) by density functional theory. The calculated lattice volume is expanded with the increase of Ag content, but this expansion is anisotropic. The lattice parameter along [Formula: see text]-axis is linear expansion, and along [Formula: see text]-axis is parabolic expansion, which is in good agreement with available experimental data. The phase stability of [Formula: see text] alloy is studied by analyzing the formation energy, cohesive energy and elastic constants. Shear modulus, Young’s modulus, sound velocities, Debye temperature and the minimum thermal conductivity are obtained from the calculated elastic constants. The results show that Ag substitution could reduce the lattice thermal conductivity, which is helpful for improving the TE properties of [Formula: see text].

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