Complex trend of magnetic order in Fe clusters on4dtransition-metal surfaces. II. First-principles calculations

Abstract Magnetic topological insulators (MTIs) offer a combination of topologically nontrivial characteristics and magnetic order and show promise in terms of potentially interesting physical phenomena such as the quantum anomalous Hall (QAH) effect and topological axion insulating states. However, the understanding of their properties and potential applications have been limited due to a lack of suitable candidates for MTIs. Here, we grow two-dimensional single crystals of Mn(SbxBi(1-x))2Te4 bulk and exfoliate them into thin flakes in order to search for intrinsic MTIs. We perform angle-resolved photoemission spectroscopy, low-temperature transport measurements, and first-principles calculations to investigate the band structure, transport properties, and magnetism of this family of materials, as well as the evolution of their topological properties. We find that there exists an optimized MTI zone in the Mn(SbxBi(1-x))2Te4 phase diagram, which could possibly host a high-temperature QAH phase, offering a promising avenue for new device applications.

Download Full-text

Partial Electrooxidation of Glycerol on Close-Packed Transition Metal Surfaces: Insights from First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c04002 ◽

2020 ◽

Vol 124 (33) ◽

pp. 17907-17915

Author(s):

Mikael Valter ◽

Egon Campos dos Santos ◽

Lars G. M. Pettersson ◽

Anders Hellman

Keyword(s):

Transition Metal ◽

First Principles ◽

Metal Surfaces ◽

First Principles Calculations ◽

Transition Metal Surfaces

Download Full-text

First Principles Investigations of Structural and Magnetic Properties of Fe-Ni-Mn-Al Heusler Alloys

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.233-234.187 ◽

2015 ◽

Vol 233-234 ◽

pp. 187-191 ◽

Cited By ~ 3

Author(s):

Vasiliy D. Buchelnikov ◽

Marina A. Klyuchnikova ◽

Mikhail A. Zagrebin ◽

Vladimir V. Sokolovskiy

Keyword(s):

Magnetic Properties ◽

Crystal Lattice ◽

Structural Properties ◽

First Principles ◽

Magnetic Order ◽

Heusler Alloys ◽

Lattice Relaxation ◽

Al Alloys ◽

First Principles Calculations ◽

Structural And Magnetic Properties

In this work the magnetic and structural properties of quaternary Fe-Ni-Mn-Al Heusler alloys are studied. We use first principles calculations to investigate crystal lattice relaxation of alloys and their coupling to the magnetic order, with a particular focus on the tetragonal distortions characterized by the c/a ratio. It follows from our calculations that Fe-Ni-Mn-Al alloys have very interesting magnetic properties and can be good candidates as multifunctional magnetic materials.

Download Full-text

1031 First-principles Calculations of Catalytic Reaction of NO on Nobel Metal Surfaces

The Proceedings of The Computational Mechanics Conference ◽

10.1299/jsmecmd.2009.22.294 ◽

2009 ◽

Vol 2009.22 (0) ◽

pp. 294-295

Author(s):

Daisuke MATSUNAKA ◽

Yoji SHIBUTANI

Keyword(s):

Catalytic Reaction ◽

First Principles ◽

Metal Surfaces ◽

First Principles Calculations

Download Full-text

Co-existence of short- and long-range magnetic order in LaCo2P2

Physica Scripta ◽

10.1088/1402-4896/ac3cf9 ◽

2021 ◽

Author(s):

Ola Kenji Forslund ◽

Daniel Andreica ◽

Hiroto Ohta ◽

Masaki Imai ◽

Chishiro Michioka ◽

...

Keyword(s):

Long Range ◽

First Principles ◽

Magnetic Order ◽

Muon Spin ◽

Intrinsic Property ◽

Muon Spin Rotation ◽

Zero Field ◽

First Principles Calculations ◽

Range Magnetic Order ◽

Long Range Magnetic Order

Abstract The ferromagnetic (FM) nature of the metallic LaCo2P2 was investigated with the positive muon spin rotation, relaxation and resonance (μ+SR) technique. Transverse and zero field μ+SR measurements revealed that the compound enters a long range FM ground state at TZFC = 135.00(1) K, consistent with previous studies. Based on the reported FM structure, the internal magnetic field was computed at the muon sites, which were predicted with first principles calculations. The computed result agree well with the experimental data. Moreover, although LaCo2P2 is a paramagnet at higher temperatures T > 160 K, it enters a short range ordered (SRO) magnetic phase for T ZF C < T ≤160 K. Measurements below the vicinity of T ZF C revealed that the SRO phase co-exists with the long range FM order at temperatures 124 K ≤T ≤T ZF C. Such co-existence is an intrinsic property and may be explained by an interplay between spin and lattice degree of freedoms.

Download Full-text

Ab Initio Study of Optoelectronic and Magnetic Properties of Ternary Chromium Chalcogenides

Advances in Materials Science and Engineering ◽

10.1155/2018/3762451 ◽

2018 ◽

Vol 2018 ◽

pp. 1-6

Author(s):

Marc Ong ◽

Mahmoud Hammouri ◽

Radi A. Jishi

Keyword(s):

Ground State ◽

First Principles ◽

Infrared Detectors ◽

Magnetic Order ◽

Electronic Band Structure ◽

First Principles Calculations ◽

Ab Initio Study ◽

Electronic Band ◽

Band Structure Calculations ◽

Structure Calculations

Using first-principles calculations, we investigate the magnetic order in the ground state of several ternary chromium chalcogenide compounds. Electronic band structure calculations indicate that these compounds are either metallic or semiconductors with relatively low bandgap energies. The large optical absorption coefficients, predicted by our calculations, suggest that some of these compounds may be useful as light harvesters in solar cells or as infrared detectors.

Download Full-text

Orbitally dominated Rashba-Edelstein effect in noncentrosymmetric antiferromagnets

Nature Communications ◽

10.1038/s41467-019-13367-z ◽

2019 ◽

Vol 10 (1) ◽

Cited By ~ 9

Author(s):

Leandro Salemi ◽

Marco Berritta ◽

Ashis K. Nandy ◽

Peter M. Oppeneer

Keyword(s):

Spin Polarization ◽

First Principles ◽

Magnetic Order ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

First Principles Calculations ◽

Local Magnetization ◽

Spintronic Devices ◽

Current Pulses ◽

Electric Current Pulses

AbstractEfficient manipulation of magnetic order with electric current pulses is desirable for achieving fast spintronic devices. The Rashba-Edelstein effect, wherein spin polarization is electrically induced in noncentrosymmetric systems, provides a mean to achieve staggered spin-orbit torques. Initially predicted for spin, its orbital counterpart has been disregarded up to now. Here we report a generalized Rashba-Edelstein effect, which generates not only spin polarization but also orbital polarization, which we find to be far from being negligible. We show that the orbital Rashba-Edelstein effect does not require spin-orbit coupling to exist. We present first-principles calculations of the frequency-dependent spin and orbital Rashba-Edelstein tensors for the noncentrosymmetric antiferromagnets CuMnAs and Mn$${}_{2}$$2Au. We show that the electrically induced local magnetization can exhibit Rashba-like or Dresselhaus-like symmetries, depending on the magnetic configuration. We compute sizable induced magnetizations at optical frequencies, which suggest that electric-field driven switching could be achieved at much higher frequencies.

Download Full-text