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First-principles calculations were conducted to investigate the structural, electronic and magnetic properties of single Fe atoms and Fe dimers on Cu2N/Cu(100). Upon adsorption of an Fe atom onto Cu2N/Cu(100), robust Fe-N bonds form,…

Materials Science · Physics 2024-09-13 Jiale Chen , Jun Hu

We present a theoretical approach to calculate the molecular magnetic anisotropy parameters, $D_M$ and $E_M$ for single molecule magnets in any eigenstate of the exchange Hamiltonian, treating the anisotropy Hamiltonian as a perturbation.…

Strongly Correlated Electrons · Physics 2009-11-13 Rajamani Raghunathan , S. Ramasesha , Diptiman Sen

Individual Fe atoms on a Cu2N/Cu(100) surface exhibit strong magnetic anisotropy due to the crystal field. Using atom manipulation in a low-temperature STM we demonstrate that the anisotropy of one Fe atom is significantly influenced by…

Mesoscale and Nanoscale Physics · Physics 2014-03-26 B. Bryant , A. Spinelli , J. J. T. Wagenaar , M. Gerrits , A. F. Otte

Substantial amounts of the transition metals Mn, Fe, Co, and Ni can be substituted for Li in single crystalline Li$_2$(Li$_{1-x}T_x$)N. Isothermal and temperature-dependent magnetization measurements reveal local magnetic moments with…

Materials Science · Physics 2015-06-09 A. Jesche , L. Ke , J. L. Jacobs , B. Harmon , R. S. Houk , P. C. Canfield

Studying single-atom magnetic anisotropy on surfaces enables the exploration of the smallest magnetic storage bit that can be built. In this work, magnetic anisotropy of a single rare-earth atom on a surface is studied computationally for…

Mesoscale and Nanoscale Physics · Physics 2012-03-05 Jing-Neng Yao , Chiung-Yuan Lin

The temperature dependence of magnetic anisotropy in (113)A (Ga,Mn)As layers grown by molecular beam epitaxy is studied by means of superconducting quantum interference device (SQUID) magnetometry as well as by ferromagnetic resonance (FMR)…

Magnetocrystalline anisotropy is a fundamental property of magnetic materials that determines the dynamics of magnetic precession, the frequency of spin waves, the thermal stability of magnetic domains, and the efficiency of spintronic…

Based on Density Functional Theory with no-collinear-magnetism formulations, we have calculated magnetic anisotropy of supported Ni chains. Our results indicate that the magnetic anisotropy is closely related to orbital quenching. The…

Materials Science · Physics 2007-06-07 W. Fan , X. G. Gong

We report tight-binding (TB) and Density Function Theory (DFT) calculations of magnetocrystalline anisotropy energy (MAE) of free Fe (body centerd cubic) and Co (face centered cubic) slabs and nanocrystals. The nanocrystals are truncated…

Materials Science · Physics 2015-06-22 Dongzhe Li , Cyrille Barreteau , Martin R. Castell , Fabien Silly , Alexander Smogunov

Simple methods are presented allowing the determination of the magnetic anisotropy axes of a crystal of a single-molecule magnet (SMM). These methods are used to determine an upper bound of the easy axis tilts in a standard Mn12-Ac crystal.…

Mesoscale and Nanoscale Physics · Physics 2009-11-10 W. Wernsdorfer , N. E. Chakov , G. Christou

Nd-Fe-B magnets are the most widely used high performance magnets in the world today, and remain the subject of both experimental and computational research aimed at understanding and optimizing them. Atomistic spin dynamics (ASD) is one…

Materials Science · Physics 2026-04-01 Veronica T. C. Lai , Christopher E. Patrick

Through systematics density functional calculations, the mechanism of the substrate induced spin reorientation transition in FePc/O-Cu(110) was explained in terms of charge transfer and rearrangement of Fe-d orbitals. Moreover, we found…

Materials Science · Physics 2014-01-14 Jun Hu , Ruqian Wu

Magnetism at the nanoscale has been a very active research area in the past decades, because of its novel fundamental physics and exciting potential applications. We have recently performed an {\it ab intio} study of the structural,…

Mesoscale and Nanoscale Physics · Physics 2015-05-27 J. C. Tung , G. Y. Guo

The recently discovered giant magnetic anisotropy of single magnetic Co atoms raises the hope of magnetic storage in small clusters. We present a joint experimental and theoretical study of the magnetic anisotropy and the spin dynamics of…

Materials Science · Physics 2009-07-06 T. Balashov , T. Schuh , A. F. Takacs , A. Ernst , S. Ostanin , J. Henk , I. Mertig , P. Bruno , T. Miyamachi , S. Suga , W. Wulfhekel

Recent ab intio studies of the magnetic properties of all 3d transition metal(TM) freestanding atomic chains predicted that these nanowires could have a giant magnetic anisotropy energy (MAE) and might support a spin-spiral structure,…

Mesoscale and Nanoscale Physics · Physics 2015-05-27 J. C. Tung , Y. K. Wang , G. Y. Guo

The Mn2BO4 single crystals have been grown using the flux technique. The careful study crystal structure and magnetic properties have been carried out. The antiferromagnet transition at TN = 26 K has been traced through the dc magnetization…

Magnetic anisotropy in complex oxides often originates from the complex interplay of several factors, including crystal structure, spin-orbit coupling, and electronic interactions. Recent studies on Ru-substituted $La_{0.70}Sr_{0.30}MnO_3$…

Materials Science · Physics 2025-11-25 Brajagopal Das , Cinthia Piamonteze , Lior Kornblum

We investigated the static and dynamic magnetic properties of the polar ferrimagnet Mn$_2$Mo$_3$O$_8$ in three magnetically ordered phases via magnetization, magnetic torque, and THz absorption spectroscopy measurements. The observed…

We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and non-collinearity of intra-atomic magnetization. The LDA+U method is used and its equivalence…

Strongly Correlated Electrons · Physics 2009-10-31 Imseok Yang , Sergej Y. Savrasov , Gabriel Kotliar

Magnetocrystalline anisotropy in transition metal alloys (FePt, CoPt, FePd, MnAl, MnGa, and FeCo) was studied using first-principles calculations to elucidate its specific mechanism. The tight-binding linear muffin-tin orbital method in the…

Materials Science · Physics 2014-03-04 Yohei Kota , Akimasa Sakuma
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