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Materials Science (cond-mat.mtrl-sci)

Wed, 26 Apr 2023

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1.Robustness of the intrinsic anomalous Hall effect in Fe3GeTe2 to a uniaxial strain

Authors:Mijin Lim, Byeonghyeon Choi, Minjae Ghim, Je-Geun Park, Hyun-Woo Lee

Abstract: Fe3GeTe2 (FGT), a ferromagnetic van der Waals topological nodal line semimetal, has recently been studied. Using first-principles calculations and symmetry analysis, we investigate the effect of a uniaxial tensile strain on the nodal line and the resultant intrinsic anomalous Hall effect (AHE). Our results reveal their robustness to the in-plane strain. Moreover, the intrinsic AHE remains robust even for artificial adjustment of the atomic positions introduced to break the crystalline symmetries of FGT. When the spin-orbit coupling is absent, the nodal line degeneracy remains intact as long as the inversion symmetry or the two-fold screw symmetry is maintained, which reveal that the nodal line may emerge much more easily than previously predicted. This strong robustness is surprising and disagrees with the previous experimental report [Y. Wang et al., Adv. Mater. 32, 2004533 (2020)], which reports that a uniaxial strain of less than 1 % of the in-plane lattice constant can double the anomalous Hall resistance. This discrepancy implies that the present understanding of the AHE in FGT is incomplete. The possible origins of this discrepancy are discussed.

2.Metalloporphyrins on Oxygen-Passivated Iron: Conformation and Order Beyond the First Layer

Authors:David Maximilian Janas, Andreas Windischbacher, Mira Sophie Arndt, Michael Gutnikov, Lasse Sternemann, David Gutnikov, Till Willershausen, Jonah Elias Nitschke, Karl Schiller, Daniel Baranowski, Vitaliy Feyer, Iulia Cojocariu, Khush Dave, Peter Puschnig, Matija Stupar, Stefano Ponzoni, Mirko Cinchetti, Giovanni Zamborlini

Abstract: On-surface metal porphyrins can undergo electronic and conformational changes that play a crucial role in determining the chemical reactivity of the molecular layer. Therefore, understanding those properties is pivotal for the design and implementation of organic-based devices. Here, by means of photoemission orbital tomography supported by density functional theory calculations, we investigate the electronic and geometrical structure of two metallated tetraphenyl porphyrins (MTPPs), namely ZnTPP and NiTPP, adsorbed on the oxygen-passivated Fe(100)-p(1x1)O surface. Both molecules weakly interact with the surface as no charge transfer is observed. In the case of ZnTPP our data correspond to those of moderately distorted molecules, while NiTPP exhibits a severe saddle-shape deformation. From additional experiments on NiTPP multilayer films, we conclude that this distortion is a consequence of the interaction with the substrate, as the NiTPP macrocycle of the second layer turns out to be flat. We further find that distortions in the MTPP macrocycle are accompanied by an increasing energy gap between the highest occupied molecular orbitals (HOMO and HOMO-1). Our results demonstrate that photoemission orbital tomography can simultaneously probe the energy level alignment, the azimuthal orientation, and the adsorption geometry of complex aromatic molecules even in the multilayer regime.

3.Giant segregation transition as origin of liquid metal embrittlement in the Fe-Zn system

Authors:Reza Darvishi Kamachali, Theophilus Wallis, Yuki Ikeda, Ujjal Saikia, Ali Ahmadian, Christian H. Liebscher, Tilmann Hickel, Robert Maaß

Abstract: A giant Zn segregation transition is revealed using CALPHAD-integrated density-based modelling of Zn segregation into Fe grain boundaries (GBs). The results show that above a threshold of only a few atomic percent Zn in the alloy, a substantial amount of up to 60 at.% Zn can segregate to the GB. We also found that the amount of segregation significantly increases with decreasing temperature, while the required Zn content in the alloy for triggering the segregation transition decreases. Direct evidence of this Zn segregation transition is obtained using high-resolution scanning transmission electron microscopy. We trace the origin of the segregation transition and its temperature dependence back to the low cohesive energy of Zn and a miscibility gap in Fe-Zn GB, arising from the magnetic ordering effect, which is demonstrated by ab initio calculations. We show that the massive Zn segregation resulting from the segregation transition greatly assists with liquid wetting and reduces the work of separation along the GB. These findings reveal the fundamental origin of GB weakening and therefore liquid metal embrittlement in the Fe-Zn system.

4.Impact of capping agent on structural and optical properties of ZnS nanoparticles

Authors:Samiran Mandal, Sk Irsad Ali, Subhamay Pramanik, Atis Chandra Mandal

Abstract: Nanocrystalline samples of pristine capped and uncapped zinc sulphide were synthesized via the sol-gel technique. The nanocrystallinity of the samples were confirmed by the X-ray diffraction technique, where size of the particle size decreases with the increasing of mol. concentration (x = 0.00, 0.02, 0.03, 0.04 Mol). of capping agent sodium dodecyle sulphate. The obtained crystallite sizes were found to be in the range 4.6 nm to 2.7 nm respectively. The optical band gaps of the samples were estimated by using ultra-violet visible spectroscopic techniques and the band gap values were in the range 3.8 eV to 4.4 eV. All the samples showed quantum confinement behavior compared to bulk sample. Fluorescence (FL) spectra showed three emission peaks at the emission wavelengths around 434 nm, 520 nm, 545 nm, 628 nm, and 694 nm. The FL intensities were proportional to the concentration of capping agent.

5.Assessing the potential of perfect screw dislocations in SiC for solid-state quantum technologies

Authors:Daniel Barragan-Yani, Ludger Wirtz

Abstract: Although point defects in solids are one of the most promising physical systems to build functioning qubits, it remains challenging to position them in a deterministic array and to integrate them into large networks. By means of advanced ab initio calculations we show that undissociated screw dislocations in cubic 3C-SiC, and their associated strain fields, could be used to create a deterministic pattern of relevant point defects. Specifically, we present a detailed analysis of the formation energies and electronic structure of the divacancy in 3C-SiC when located in the vicinity of this type of dislocations. Our results show that the divacancy is strongly attracted towards specific and equivalent sites inside the core of the screw dislocations, and would form a one-dimensional arrays along them. Furthermore, we show that the same strain that attracts the divacancy allows the modulation of the position of its electronic states and of its charge transition levels. In the case of the neutral divacancy, we find that these modulations result in the loss of its potential as a qubit. However, these same modulations could transform defects with no potential as qubits when located in bulk, into promising defects when located inside the core of the screw dislocations. Since dislocations are still mostly perceived as harmful defects, our findings represent a technological leap as they show that dislocations can be used as active building blocks in future defect-based quantum computers.

6.One-dimensional electronic structure of phosphorene chains

Authors:Maxim Krivenkov, Maryam Sajedi, Dmitry Marchenko, Evangelos Golias, Matthias Muntwiler, Oliver Rader, Andrei Varykhalov

Abstract: Phosphorene, a 2D allotrope of phosphorus, is technologically very appealing because of its semiconducting properties and narrow band gap. Further reduction of the phosphorene dimensionality may spawn exotic properties of its electronic structure, including lateral quantum confinement and topological edge states. Phosphorene atomic chains self-assembled on Ag(111) have recently been characterized structurally but were found by angle-resolved photoemission (ARPES) to be electronically 2D. We show that these chains, although aligned equiprobably to three <$1 \bar{1} 0$> directions of the Ag(111) surface, can be characterized by ARPES because the three rotational variants are separated in the angular domain. The dispersion of the phosphorus band measured along and perpendicular to the chains reveals pronounced electronic confinement resulting in a 1D band, flat and dispersionless perpendicular to the chain direction in momentum space. Our density functional theory calculations reproduce the 1D band for the experimentally determined structure of P/Ag(111). We predict a semiconductor-to-metal phase transition upon increasing the density of the chain array so that a 2D structure would be metallic.

7.Lessons from the harmonic oscillator -- a reconciliation of the Frequency-Resolved Frozen Phonon Multislice Method with other theoretical approaches

Authors:Paul M. Zeiger, Juri Barthel, Leslie J. Allen, Ján Rusz

Abstract: We compare the Frequency-Resolved Frozen Phonon Multislice (FRFPMS) method, introduced in Phys. Rev. Lett. 124, 025501 (2020), with other theoretical approaches used to account for the inelastic scattering of high energy electrons, namely the first-order Born approximation and the quantum excitation of phonons model. We show, that these theories lead to similar expressions for the single inelastically scattered intensity as a function of momentum transfer for an anisotropic quantum harmonic oscillator in a weak phase object approximation of the scattered waves, except for a too small smearing of the scattering potential by the effective Debye-Waller factor (DWF) in the FRFPMS method. We propose that this issue can be fixed by including an explicit DWF smearing into the potential and demonstrate numerically, that in any realistic situation, a FRFPMS approach revised in this way, correctly accounts for the single inelastically scattered intensity and the correct elastic scattering intensity. Furthermore our simulations illustrate that the only requirement for such a revised FRFPMS method is the smallness of mean squared displacements for all atomic species in all frequency bins. The analytical considerations for the FRFPMS method also explain the $1/\omega^2$-scaling of FRFPMS spectra observed in Phys. Rev. B 104, 104301 (2021) by the use of classical statistics in the molecular dynamics simulation. Moreover, we find that the FRFPMS method inherently adds the contributions of phonon loss and gain within each frequency bin. Both of these issues related to the frequency-scaling can be fixed by a system-independent post-processing step.

8.Direct observation of Néel-type skyrmions and domain walls in a ferrimagnetic thin film via scanning transmission X-ray microscopy

Authors:Chen Luo, Kai Chen, Victor Ukleev, Sebastian Wintz, Markus Weigand, Karel Prokeš, Florin Radu

Abstract: Isolated magnetic skyrmions are stable, topologically protected spin textures that are at the forefront of research interests today due to their potential applications in information technology. A distinct class of skyrmion hosts are rare earth - transition metal (RE-TM) ferrimagnetic materials. To date, the nature and the control of basic traits of skyrmions in these materials are not fully understood. We show that for an archetypal ferrimagnetic material that exhibits strong perpendicular anisotropy, the ferrimagnetic skyrmion size can be tuned by external magnetic fields. Moreover, by taking advantage of the high spatial resolution of scanning transmission X-ray microscopy (STXM) and utilizing a large x-ray magnetic linear dichroism (XMLD) contrast that occurs naturally at the RE resonant edges, we resolve the nature of the magnetic domain walls of ferrimagnetic skyrmions. We demonstrate that through this method one can easily discriminate between Bloch and N\'eel type domain walls for each individual skyrmion. For all isolated ferrimagnetic skyrmions, we observe that the domain walls are of N\'eel-type. This key information is corroborated with results of micromagnetic simulations and allows us to conclude on the nature of the Dzyaloshinskii-Moriya interaction (DMI) which concurs to the stabilisation of skyrmions in ferrimagnetic systems. Establishing that an intrinsic DMI occurs in RE-TM materials will also be beneficial towards a deeper understanding of chiral spin texture control in ferrimagnetic materials.