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Materials Science (cond-mat.mtrl-sci)

Thu, 25 May 2023

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1.Rules of plastic strain-induced phase transformations and nanostructure evolution under high-pressure and severe plastic flow

Authors:Feng Lin, Valery Levitas, Krishan Pandey, Sorb Yesudhas, Changyong Park

Abstract: Rough diamond anvils (rough-DA) are introduced to intensify all occurring processes during an in-situ study of heterogeneous compression of strongly pre-deformed Zr in diamond anvil cell (DAC). Crystallite size and dislocation density of Zr are getting pressure-, plastic strain tensor- and strain-path-independent during {\alpha}-{\omega} phase transformation (PT) and depend solely on the volume fraction of {\omega}-Zr. Rough-DA produce a steady nanostructure in {\alpha}-Zr with lower crystallite size and larger dislocation density than smooth-DA, leading to a two-time reduction in a minimum pressure for {\alpha}-{\omega} PT to a record value 0.67 GPa. The kinetics of strain-induced PT unexpectedly depends on time.

2.Bandgap manipulation of hBN by alloying with aluminum: absorption properties of hexagonal BAlN

Authors:Jakub Iwański, Mateusz Tokarczyk, Aleksandra K. Dąbrowska, Jan Pawłowski, Piotr Tatarczak, Johannes Binder, Andrzej Wysmołek

Abstract: The versatile range of applications for two-dimensional (2D) materials has encouraged scientists to further engineer the properties of these materials. This is often accomplished by stacking layered materials into more complex van der Waals heterostructures. A much less popular but technologically promising approach is the alloying of 2D materials with different element compositions. In this work, we demonstrate a first step in manipulating the hBN bandgap in terms of its width and indirect/direct character of the optical transitions. We present a set of aluminum alloyed hexagonal boron nitride (hBAlN) samples that were grown by metal organic vapor phase epitaxy (MOVPE) on 2-inch sapphire substrates with different aluminum concentration. Importantly, the obtained samples revealed a sp$^2$-bonded crystal structure. Optical absorption experiments disclosed two strong peaks in the excitonic spectral range with absorption coefficient $\alpha \sim 10^6$ cm$^{-1}$. Their energies correspond very well with the energies of indirect and direct bandgap transitions in hBN. However, they are slightly redshifted. This observation is in agreement with predictions that alloying with Al leads to a decrease of the bandgap energy. The observation of two absorption peaks can be explained in terms of mixing electronic states in the K and M conduction band valleys, which leads to a significant enhancement of the absorption coefficient for indirect transitions.

3.Structure and properties of the films based on ternary transition metal borides: theory and experiment

Authors:A. A. Onoprienko, V. I. Ivashchenko, V. I. Shevchenko

Abstract: The review presents the results of theoretical and experimental studies of the structure, bonding between atoms, mechanical properties, thermal stability, and oxidation and corrosion resistance of films based on ternary transition metal borides.

4.Heesch Weyl Fermions in inadmissible chiral antiferromagnets

Authors:Xue-Jian Gao, Zi-Ting Sun, Ruo-Peng Yu, Xing-Yao Guo, K. T. Law

Abstract: Symmetry is a crucial factor in determining the topological properties of materials. In nonmagnetic chiral crystals, the existence of the Kramers Weyl fermions reveals the topological nature of the Kramers degeneracy at time-reversal-invariant momenta (TRIMs). However, it is not clear whether Weyl nodes can also be pinned at points of symmetry in magnetic materials where the time-reversal is spontaneously broken. In this study, we introduce a new type of Weyl fermions, called Heesch Weyl fermions (HWFs), which are stabilized and pinned at points of symmetry by the Heesch groups in inadmissible chiral antiferromagnets. The emergence of HWFs is fundamentally different from that of Kramers Weyl fermions, as it does not rely on any anti-unitary symmetry $\mathcal{A}$ that satisfies $\mathcal{A}^2=-1$. Importantly, the emergence of HWFs is closely related to the antiferromagnetic order, as they are generally obscured by nodal lines in the parent nonmagnetic state. Using group theory analysis, we classify all the magnetic little co-groups of momenta where Heesch Weyl nodes are enforced and pinned by symmetry. With the guidance of this classification and first-principles calculations, we identify antiferromagnetic (AFM) materials such as YMnO$_3$ and Mn$_3$IrGe as candidate hosts for the AFM-order-induced HWFs.We also explore novel properties of Heesch Weyl antiferromagnets, such as nonlinear anomalous Hall effects and axial movement of Heesch Weyl nodes. Our findings shed new light on the role of symmetry in determining and stabilizing topological properties in magnetic materials, and open up new avenues for the design and exploration of topological materials.

5.Computational study of structural, elastic, electronic, phonon dispersion relation and thermodynamic properties of orthorhombic CaZrS$_3$ for optoelectronic applications

Authors:M. D. Kassa, N. G. Debelo, M. M. Woldemariam

Abstract: Chalcogenide perovskites offer superior thermal and aqueous stability as well as a benign elemental composition compared to organic halide perovskites for optoelectronic applications. In this study, the structural, electrical, elastic, phonon dispersion, and thermodynamic features of the orthorhombic phase of chalcogenide perovskite CaZrS$_3$ (space group Pnma) were examined by first principles calculations utilizing the plane wave pseudopotentials (PW-PPs) in generalized gradient approximations (GGA). The ground state properties such as lattice parameters, unit cell volume, bulk modulus, and its derivative were calculated and are in a good agreement with existing findings. The mechanical properties such as bulk modulus, shear modulus, Young's modulus and elastic anisotropy were calculated from the obtained elastic constants. The ratio of bulk modulus to shear modulus confirms that the orthorhombic phase of CaZrS$_3$ is a ductile material. The absence of negative frequencies in phonon dispersion curve and the phonon density of states give an indication that the structure is dynamically stable. Finally, thermodynamic parameters such as free energy, entropy, and heat capacity were calculated with variation in temperature. The estimated findings follow the same pattern as previous efforts.

6.Electronic structure and X-ray magnetic circular dichroism in the MAX phases T$_2$AlC (T=Ti and Cr) from first principles

Authors:L. V. Bekenov, S. V. Moklyak, B. F. Zhuravlev, Yu. N. Kucherenko, V. N. Antonov

Abstract: We study the electronic and magnetic properties of T$_2$AlC (T=Ti and Cr) compounds in the density-functional theory using the generalized gradient approximation (GGA) with consideration of strong Coulomb correlations (GGA+$U$) in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital (LMTO) band-structure method. The X-ray absorption spectra and X-ray magnetic circular dichroism (XMCD) at the Cr $L_{2,3}$ and Cr, Ti, and C $K$ edges were investigated theoretically. The calculated results are in good agreement with experimental data. The effect of the electric quadrupole $E_2$ and magnetic dipole $M_1$ transitions at the Cr $K$ edge has been investigated.

7.Pressure driven Weyl-topological insulator phase transition in Weyl semimetal SrSi$_{2}$

Authors:Aditya Shende, Shivendra Kumar Gupta, Ashish Kore, Poorva Singh

Abstract: Using DFT-based first-principles calculations, we demonstrate the tuning of the electronic structure of Weyl semimetal SrSi$_{2}$ via external uniaxial strain. The uniaxial strain facilitates the opening of bandgap along $\Gamma$-X direction and subsequent band inversion between Si $p$ and Sr $d$ orbitals. Z$_{2}$ invariants and surface states reveal conclusively that SrSi$_{2}$ under uniaxial strain is a strong topological insulator. Hence, uniaxial strain drives the semimetallic SrSi$_{2}$ into fully gapped topological insulating state depicting a semimetal to topological insulator phase transition. Our results highlight the suitability of uniaxial strain to gain control over the topological phase transitions and topological states in SrSi$_{2}$.

8.Experimental Evidence for Defect Tolerance in Pb-Halide Perovskites

Authors:Naga Prathibha Jasti Bar Ilan University Weizmann Institute of Science, Igal Levine Helmholtz-Zentrum Berlin, Yishay Feldman Weizmann Institute of Science, Sigalit Aharon Weizmann Institute of Science, David Cahen Bar Ilan University Weizmann Institute of Science

Abstract: The term defect tolerance (DT) is used often to rationalize the exceptional optoelectronic properties of Halide Perovskites, HaPs, and their devices. Even though DT lacked direct experimental evidence, it became fact in the field. DT in semiconductors implies tolerance to structural defects without the electrical and optical effects (e.g., traps), associated with such defects. We present first direct experimental evidence for DT in Pb HaPs by comparing the structural quality of 2D, 2D_3D, and 3D Pb HaP crystals with their optoelectronic characteristics using high sensitivity methods. Importantly, we get information from the material bulk, because we sample at least a few 100 nm, up to several micrometer, from the sample surface, which allows assessing intrinsic bulk (and not only surface) properties of HaPs. The results point to DT in 3D, to a lesser extent in 2D_3D, but not in 2D Pb HaPs. We ascribe such dimension dependent DT to the higher number of (near)neighboring species, available to compensate for structural defect effects in the 3D than in the 2D HaP crystals. Overall, our data provide an experimental basis to rationalize DT in Pb HaPs. These experiments and findings can guide the search for, and design of other materials with DT.

9.Photogalvanic effect induced charge and spin photocurrent in group-V monolayer systems

Authors:Li-Wen Zhang, Ya-Qing Yang, Jun Chen, Lei Zhang

Abstract: Photogalvanic effect (PGE) occurs in materials with non-centrosymmetric structures when irradiated by linearly or circularly polarized light. Here, using non-equilibrium Green's function combined with density functional theory (NEGF-DFT), we investigated the linear photogalvanic effect (LPGE) in monolayers of group-V elements (As, Sb, and Bi) by first-principles calculations. First, by designing a two-probe structure based on the group-V elements, we found a giant anisotropy photoresponse of As between the armchair and zigzag directions. Then, we analyzed Sb and Bi's charge and spin photocurrent characteristics when considering the spin-orbit coupling (SOC) effect. It is found that when the polarization direction of linearly polarized light is parallel or perpendicular to the transport direction ($\theta$ = $0^ \circ$ or $90^ \circ$), the spin up and spin down photoresponse in the armchair direction has the same magnitude and direction, leading to the generation of net charge current. However, in the zigzag direction, the spin up and spin down photoresponse have the same magnitude with opposite directions, leading to the generation of pure spin current. Furthermore, it is understood by analyzing the bulk spin photovoltaic (BSPV) coefficient from the symmetry point of view. Finally, we found that the net charge current generated in the armchair direction and the pure spin current generated in the zigzag direction can be further tuned with the increase of the material's buckling height $|h|$. Our results highlight that these group-V monolayers are promising candidates for novel functional materials, which will provide a broad prospect for the realization of ultrathin ferroelectric devices in optoelectronics due to their spontaneous polarization characteristics and high Curie temperature.

10.Optimizing Experimental Parameters for Orbital Mapping

Authors:Manuel Ederer, Stefan Löffler

Abstract: A new material characterization technique is emerging for the transmission electron microscope (TEM). Using electron energy-loss spectroscopy, real space mappings of the underlying electronic transitions in the sample, so called orbital maps, can be produced. Thus, unprecedented insight into the electronic orbitals responsible for most of the electrical, magnetic and optical properties of bulk materials can be gained. However, the incredibly demanding requirements on spatial as well as spectral resolution paired with the low signal-to-noise ratio severely limits the day-to-day use of this new technique. With the use of simulations, we strive to alleviate these challenges as much as possible by identifying optimal experimental parameters. In this manner, we investigate representative examples of a transition metal oxide, a material consisting entirely of light elements, and an interface between two different materials to find and compare acceptable ranges for sample thickness, acceleration voltage and electron dose for a scanning probe as well as for parallel illumination.

11.Revealing the bonding nature and electronic structure of early transition metal dihydrides

Authors:Curran Kalha, Laura E. Ratcliff, Giorgio Colombi, Christoph Schlueter, Bernard Dam, Andrei Gloskovskii, Tien-Lin Lee, Pardeep K. Thakur, Prajna Bhatt, Yujiang Zhu, Jürg Osterwalder, Francesco Offi, Giancarlo Panaccione, Anna Regoutz

Abstract: Hydrogen as a fuel plays a crucial role in driving the transition to net zero greenhouse gas emissions. To realise its potential, obtaining a means of efficient storage is paramount. One solution is using metal hydrides, owing to their good thermodynamical absorption properties and effective hydrogen storage. Although metal hydrides appear simple compared to many other energy materials, understanding the electronic structure and chemical environment of hydrogen within them remains a key challenge. This work presents a new analytical pathway to explore these aspects in technologically relevant systems using Hard X-ray Photoelectron Spectroscopy (HAXPES) on thin films of two prototypical metal dihydrides: YH$_{2-\delta}$ and TiH$_{2-\delta}$. By taking advantage of the tunability of synchrotron radiation, a non-destructive depth profile of the chemical states is obtained using core level spectra. Combining experimental valence band spectra collected at varying photon energies with theoretical insights from density functional theory (DFT) calculations, a description of the bonding nature and the role of d versus sp contributions to states near the Fermi energy are provided. Moreover, a reliable determination of the enthalpy of formation is proposed by using experimental values of the energy position of metal s band features close to the Fermi energy in the HAXPES valence band spectra.

12.Transport regimes for exciton-polaritons in disordered microcavities

Authors:A. N. Osipov, I. V. Iorsh, A. V. Yulin, I. A. Shelykh

Abstract: Light-matter coupling in a planar optical cavity substantially modifies the transport regimes in the system in presence of a short range excitonic disorder. Basing on Master equation for a resonantly coupled exciton-photon system, and treating disorder scattering in the Born-Markov approximation we demonstrate the onset of ballistic and diffusive transport regimes in the limits of weak and strong disorder respectively. We show that transport parameters governing the crossover between these two regimes strongly depend on the parameters characterizing light-matter coupling, in particular Rabi energy and detuning between excitonic and photonic modes. The presented theory agrees with recent experimental data on transport in disordered organic microcavities.

13.Delving into the anisotropic interlayer exchange in bilayer CrI$_3$

Authors:Srdjan Stavrić, Paolo Barone, Silvia Picozzi

Abstract: Bilayer CrI$_3$ attracted much attention owing to peculiar switching between the layered ferromagnetic and antiferromagnetic order upon stacking alternation. This finding pointed out the importance of the apparently small interlayer exchange, yet, existing literature addresses only its isotropic part. To fill this gap, we combine the density functional theory with Hamiltonian modeling to examine the anisotropic interlayer exchange in bilayer CrI$_3$ - Dzyaloshinskii-Moriya (DMI) and the Kitaev interaction (KI). We develop and apply a novel computational procedure that yields the off-diagonal exchange matrix elements with $\mu$eV accuracy. Inspecting two types of bilayer stacking, we found a weak interlayer KI and much stronger DMI between the sublattices of monoclinic bilayer and their complete absence in rhombohedral bilayer. We show how these anisotropic interactions depend on the interlayer distance, stacking sequence, and the spin-orbit coupling strength and suggest the dominant superexchange processes at play. In addition, we demonstrate that the single-ion anisotropy largely depends on stacking, increasing by 50% from monoclinic to rhombohedral structure. Remarkably, our findings prove that iodines, owing to their spatially extended 5p orbitals featuring strong spin-orbit coupling, are extremely efficient in mediating DMI across the van der Waals gap in two-dimensional magnetic heterostructures. Given that similar findings were previously demonstrated only in metallic multilayers where the DMI shows a much longer range, our study gives promise that the chiral control of spin textures can be achieved in two-dimensional semiconducting magnetic bilayers whose ligands feature strong spin-orbit coupling.

14.Distinguishing erbium dopants in Y$_2$O$_3$ by site symmetry: \textit{ ab initio} theory of two spin-photon interfaces

Authors:Churna Bhandari, Cüneyt Şahin, Durga Paudyal, Michael E. FlattÃ\c{opyright}

Abstract: We present a first-principles study of defect formation and electronic structure of erbium (Er)-doped yttria (Y$_2$O$_3$). This is an emerging material for spin-photon interfaces in quantum information science due to the narrow linewidth optical emission from Er dopants at standard telecommunication wavelengths and their potential for quantum memories. We calculate formation energies of neutral, negatively, and positively charged Er dopants and find the configuration to be the most stable, consistent with experiment. Of the two substitutional sites of Er for Y, the $C_2$ and $C_{3i}$, we identify the former (with lower site symmetry) as possessing the lowest formation energy. The electronic properties are calculated using the Perdew-Burke-Ernzerhof (PBE) functional along with the Hubbard $U$ parameter {\color{black} and spin-orbit coupling (SOC)}, which yields a $\sim$ 6 $\mu_B$ orbital and a $\sim$ 3 $\mu_B$ spin magnetic moment, and 11 electrons in the Er $4f$ shell, confirming the formation of charge-neutral Er$^{3+}$. This standard density functional theory (DFT) approach underestimates the band gap of the host and lacks a first-principles justification for $U$. To overcome these issues we performed screened hybrid functional (HSE) calculations, including a negative $U$ for the $4f$ orbitals, with mixing ($\alpha$) and screening ($w$) parameters. These produced robust electronic features with slight modifications in the band gap and the $4f$ splittings depending on the choice of tuning parameters. We also computed the many-particle electronic excitation energies and compared them with experimental values from photoluminescence.

15.Influence of orientational disorder in the adsorbent on the structure and dynamics of the adsorbate: MD simulations of SO$_2$ in ZSM-22

Authors:I. Dhiman, Sadique Vellamarthodika, Siddharth Gautam

Abstract: Structural and dynamical behavior of SO$_2$ molecules within ZSM22 is studied using MD simulations, to understand the influence of orientational disorder (OD) and intercrystalline spacing in ZSM22 as a function of adsorbate loading. Addition of inter-crystalline space provides connectivity of isolated pores in ZSM22 and is shown to suppress both translational and rotational motion of SO$_2$. We infer that geometry and dimensionality of the connecting space is an important factor in determining the effects of pore connectivity on the adsorbed species behavior. As a function of OD, decrease in self diffusion coefficient of SO$_2$ in ZSM22 is observed. An increase in rotational correlation time t and a decrease in libration angle with OD is observed, due to the restriction imposed on the orientational freedom of the adsorbate by an increase in OD. The behavior of SO$_2$ result from an interplay of guest-host interactions and the dimensionality and confinement geometry.

16.Modeling of experimentally observed topological defects inside bulk polycrystals

Authors:Siddharth Singh, He Liu, Rajat Arora, Robert M. Suter, Amit Acharya

Abstract: A rigorous methodology is developed for computing elastic fields generated by experimentally observed defect structures within grains in a polycrystal that has undergone tensile extension. An example application is made using a near-field High Energy X-ray Diffraction Microscope measurement of a zirconium sample that underwent $13.6\%$ tensile extension from an initially well-annealed state. (Sub)grain boundary features are identified with apparent disclination line defects in them. The elastic fields of these features identified from the experiment are calculated.

17.Optically controlling the competition between spin flips and intersite spin transfer in a Heusler half-metal on sub-100 fs timescales

Authors:Sinéad A. Ryan, Peter C. Johnsen, Mohamed F. Elhanoty, Anya Grafov, Na Li, Anna Delin, Anastasios Markou, Edouard Lesne, Claudia Felser, Olle Eriksson, Henry C. Kapteyn, Oscar Grånäs, Margaret M. Murnane

Abstract: The direct manipulation of spins via light may provide a path toward ultrafast energy-efficient devices. However, distinguishing the microscopic processes that can occur during ultrafast laser excitation in magnetic alloys is challenging. Here, we combine the element-specificity of extreme ultraviolet high harmonic probes with time-dependent density functional theory to disentangle the competition between three ultrafast processes that occur in Co2MnGa: same-site Co-Co spin transfer, intersite Co-Mn spin transfer, and ultrafast spin flips mediated by spin-orbit coupling. By measuring the dynamic magnetic asymmetry across the entire M-edges of the two magnetic sublattices involved, we uncover the relative dominance of these processes at different probe energy regions and times during the laser pulse. The theoretical calculations demonstrate that pump-induced changes of magnetic asymmetry do not necessarily scale linearly with changes of the magnetic moment. The combined theoretical and experimental approach presented here enables a comprehensive microscopic interpretation of laser-induced magnetization dynamics on time scales shorter than 100 fs.

18.First Principles Study of Photocatalytic Water Splitting by M$_1$M$_2$CO$_2$ (M$_1$ = Zr,Hf; M$_2$ = Hf,Ti,Sc) MXenes

Authors:Sima Rastegar, Alireza Rastkar Ebrahimzadeh, Jaber Jahanbin Sardroodi

Abstract: Using density functional theory (DFT), we investigated the structural, electronic and optical properties of functionalized and doped MXenes such as M$_1$M$_2$CO$_2$ (M$_1$ = Zr,Hf; M$_2$ = Hf,Ti,Sc). This study aimed to find a suitable photocatalyst that would work well in the water splitting process. Among the calculated nanostructures, MXenes ZrHfCO$_2$ and ZrTiCO$_2$ were chosen as the suitable photocatalysts for the water splitting process. The calculated value of the band gaps with the GGA-PBE functional was 1.08(0.79) eV for the ZrHfCO$_2$ (ZrTiCO$_2$) monolayer. Also, the band gaps for these monolayers with the HSE06 hybrid functional were 1.86 and 1.57 eV, respectively. These MXenes' optical properties, such as complex dielectric function, refractive index, extinction coefficient, and reflectivity, were also investigated. The results showed that these monolayers had good absorption in the visible and ultraviolet regions. Additionally, we discovered that ZrHfCO$_2$ and ZrTiCO$_2$ MXenes could be used for the water splitting process by calculating the photocatalytic properties. Meanwhile, the results showed that the monolayers of M$_1$M$_2$CO$_2$ could be promising candidates for photocatalytic, solar energy, and optoelectronic applications.

19.Disorder-driven localization and electron interactions in Bi$_x$TeI thin films

Authors:Paul Corbae, Nicolai Taufertshöfer, Ellis Kennedy, Mary Scott, Frances Hellman

Abstract: Strong disorder has a crucial effect on the electronic structure in quantum materials by increasing localization, interactions, and modifying the density of states. Bi$_x$TeI films grown at room temperature and \SI{230}{K} exhibit dramatic magnetotransport effects due to disorder, localization and electron correlation effects, including a MIT at a composition that depends on growth temperature. The increased disorder caused by growth at 230K causes the conductivity to decrease by several orders of magnitude, for several compositions of Bi$_x$TeI. The transition from metal to insulator with decreasing composition $x$ is accompanied by a decrease in the dephasing length which leads to the disappearance of the weak-antilocalization effect. Electron-electron interactions cause low temperature conductivity corrections on the metallic side and Efros-Shklovskii (ES) variable range hopping on the insulating side, effects which are absent in single crystalline Bi$_x$TeI. The observation of a tunable metal-insulator transition and the associated strong localization and quantum effects in Bi$_x$TeI shows the possibility of tuning spin transport in quantum materials via disorder.