Materials Science (cond-mat.mtrl-sci)

Abstract: The two-dimensional (2D) MA2Z4 family has received extensive attention in manipulating its electronic structure and achieving intriguing physical properties. However, engineering the electronic properties remains a challenge. Herein, based on first-principles calculations, we systematically investigate the effect of biaxial strains on the electronic structures of 2D Rashba MoSiGeN4 (MSGN), and further explore how the interlayer interactions affect the Rashba spin splitting in such strained layered MSGNs. After applying biaxial strains, the band gap decreases monotonically with increasing tensile strains but increases when the compressive strains are applied. An indirect-direct-indirect band gap transition is induced by applying a moderate compressive strain (< 5%) in the MSGNs. Due to the symmetry breaking and moderate spin-orbit coupling (SOC), the monolayer MSGN possess an isolated Rashba spin splitting (R) near the Fermi level, which could be effectively regulated to the Lifshitz transition (L) by biaxial strain. For instance, a L-R-L transformation of Fermi surface is presented in monolayer and a more complex and changeable L-R-L-R evolution is observed in bilayer and trilayer MSGNs as the biaxial strain vary from -8% to 12%, which actually depend on the appearance, variation, and vanish of the Mexican hat band in the absence of SOC under different strains. The contribution of Mo-dz2 orbital hybridized with N-pz orbital in the highest valence band plays a dominant role on the band evolution under biaxial strains, where the R-L evolution corresponds to the decreased Mo-dz2 orbital contribution. Our study highlights the biaxial strain controllable Rashba spin splitting, in particular the introduction and even the evolution of Lifshitz transition near Fermi surface, which makes the strained MSGNs as promising candidates for future applications in spintronic devices.

Abstract: Polar skyrmions have been widely investigated in oxide heterostructure recently, due to their exotic properties and intriguing physical insights. Meanwhile, so far, the external field-driven motion of the polar skyrmion, akin to the magnetic counterpart, has yet to be discovered. Here, using phase-field simulations, we demonstrate the dynamic motion of the polar skyrmions with integrated external thermal, electrical, and mechanical stimuli. The external heating reduces the spontaneous polarization hence the skyrmion motion barrier, while the skyrmions shrink under the electric field, which could weaken the lattice pinning and interactions between the skyrmions. The mechanical force transforms the skyrmions into c-domain in the vicinity of the indenter center under the electric field, providing the space and driving force needed for the skyrmions to move. This study confirmed that the skyrmions are quasi-particles that can move collectively, while also providing concrete guidance for the further design of polar skyrmion-based electronic devices.

Abstract: An eutectic AlCl$_3$/KCl molten salt method in a horizontal configuration was employed to grow millimeter-sized and composition homogeneous CuFeSe$_2$ single crystals due to the continuous growth process in a temperature gradient induced solution convection. The typical as-grown CuFeSe$_2$ single crystals in cubic forms are nearly 1.6$\times$1.2$\times$1.0 mm3 in size. The chemical composition and homogeneity of the crystals was examined by both inductively coupled plasma atomic emission spectroscopy and energy dispersive spectrometer with Cu:Fe:Se = 0.96:1.00:1.99 consistent with the stoichiometric composition of CuFeSe$_2$. The magnetic measurements suggest a ferrimagnetic or weak ferromagnetic transition below T$_C$ = 146 K and the resistivity reveals a semiconducting behavior and an abrupt increase below T$_C$.

Abstract: We present a novel phase-field approach for investigating solute segregation in a moving grain boundary. In our model, the correct choice of various parameters can control the solute-grain boundary interaction potential, resulting in various segregation profiles that agree with Cahn solute drag theory. Furthermore, we explore how different segregation profiles evolve at varying GB velocities owing to the inequality of the atomic flux of solute between the front and back faces of the moving grain boundary. We highlight velocity variations among segregation profiles in low and high-velocity regimes. This model reveals how grain boundary segregation affects grain growth, providing insights for future alloy design

Abstract: In twisted two-dimensional (2D) magnets, the stacking dependence of the magnetic exchange interaction can lead to regions of ferromagnetic and antiferromagnetic interlayer order, separated by non-collinear, skyrmion-like spin textures. Recent experimental searches for these textures have focused on CrI$_3$, known to exhibit either ferromagnetic or antiferromagnetic interlayer order, depending on layer stacking. However, the very strong uniaxial anisotropy of CrI$_3$ disfavors smooth non-collinear phases in twisted bilayers. Here, we report the experimental observation of three distinct magnetic phases -- one ferromagnetic and two antiferromagnetic -- in exfoliated CrBr$_3$ multilayers, and reveal that the uniaxial anisotropy is significantly smaller than in CrI$_3$. These results are obtained by magnetoconductance measurements on CrBr$_3$ tunnel barriers and Raman spectroscopy, in conjunction with density functional theory calculations, which enable us to identify the stackings responsible for the different interlayer magnetic couplings. The detection of all locally stable magnetic states predicted to exist in CrBr$_3$ and the excellent agreement found between theory and experiments, provide complete information on the stacking-dependent interlayer exchange energy and establish twisted bilayer CrBr$_3$ as an ideal system to deterministically create non-collinear magnetic phases.

Abstract: Bulk photovoltaic effect, which arises from crystal symmetry-driven charge carrier separation, is an intriguing physical phenomenon that has attracted extensive interest in photovoltaic application due to its junction-free photovoltaic and potential to surpass Shockley-Queisser limit. Whereas conventional ferroelectric materials mostly suffer from extremely low photocurrent density and weak photovoltaic response at visible light wavelengths. Emerging two-dimensional ferroelectric semiconductors with coupled visible light absorption and spontaneous polarization characteristics are a promising alternative for making functional photoferroelectrics. Herein, we report the experimental demonstration of the bulk photovoltaic effect behavior based on the 2D ferroelectric semiconductor {$\alpha$-InSe caused by an out-of-plane polarization induced depolarization field. The {$\alpha$-InSe device exhibits enhanced bulk photovoltaic response in the visible light spectrum owing to its narrow bandgap. It was demonstrated that the generated photovoltaic current density was nearly two orders of magnitude greater than conventional bulk ferroelectric materials. These findings highlight the potential of 2D ferroelectric semiconductor materials for bulk photovoltaic applications in a broad spectral region.

Abstract: We investigate the interplay between altermagnetic spin-splitting and nonsymmorphic symmetries using the space group no. 62 as a testbed. Studying different magnetic orders by means of first-principles calculations, we find that the altermagnetism (AM) is present in the C-type magnetic configuration while it is absent for the G-type and A-type configurations due to different magnetic space group types. The nonsymmorphic symmetries constrain the system to a four-fold degeneracy at the border of the Brillouin zone with semi-Dirac dispersion. In the case of large hybridization as for transition metal pnictides, the interplay between AM and nonsymmorphic symmetries generates an intricate network of several crossings and anticrossings that we describe in terms of semi-Dirac points and glide symmetries. When we add the spin-orbit coupling (SOC), we find a Neel-vector dependent spin-orbit splitting at the time-reversal invariant momenta points since the magnetic space groups depend on the Neel vector. The magnetic space group type-I produces antiferromagnetic hourglass electrons that disappear in the type-III. When the Neel vector is along x, we observe a glide-protected crossing that could generate a nodal-line in the altermagnetic phase. The SOC splits the remaining band crossings and band anticrossings producing a large anomalous Hall effect in all directions excluding the Neel-vector direction

Abstract: Atomic-scale modeling of surface phase equilibria often focuses on temperatures near zero Kelvin due to the difficulty in computing the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling (NS) algorithm allows modeling surface phase equilibria at arbitrary temperatures by directly and efficiently calculating the partition function, whose relationship with free energy is well known. In this work, we extend NS to calculate surface phase diagrams, including all relevant translational, rotational, and vibrational contributions to the free energy. We apply NS to the surfaces of the Lennard-Jones solid, recording energies through the iterative compression of surface phase space rather than a specific cooling schedule. We construct the partition function from these recorded energies to calculate ensemble averages of thermodynamic properties, such as the constant-volume heat capacity and temperature-dependent order parameters that characterize the surface structure. Key results include determining the nature of phase transitions on flat and stepped surfaces, which typically feature an enthalpy-driven condensation at higher temperatures and an entropy-driven reordering process at lower temperatures, and the presence of critical points on the phase diagrams of most of the flatter facets. Overall, we demonstrate the ability and potential of NS for surface modeling and, ultimately, materials discovery.

Abstract: Weak topological insulators, constructed by stacking quantum spin Hall insulators with weak interlayer coupling, offer promising quantum electronic applications through topologically nontrivial edge channels. However, the currently available weak topological insulators are stacks of the same quantum spin Hall layer with translational symmetry in the out-of-plane direction, leading to the absence of the channel degree of freedom for edge states. Here, we study a candidate weak topological insulator, Bi4Br2I2, which is alternately stacked by three different quantum spin Hall insulators, each with tunable topologically non-trivial edge states. Our angle-resolved photoemission spectroscopy and first-principles calculations show that an energy gap opens at the crossing points of different Dirac cones correlated with different layers due to the interlayer interaction. This is essential to achieve the tunability of topological edge states as controlled by varying the chemical potential. Our work offers a perspective for the construction of tunable quantized conductance devices for future spintronic applications.