We report the single-crystal growth and characterization of a new hexagonal phase, Cu$_{0.82}$Mn$_{1.18}$As, in the Cu-Mn-As system. This compound contains the same square-pyramidal MnAs$_5$ units as the tetragonal and orthorhombic polymorphs of CuMnAs. Calorimetry, magnetometry, and neutron diffraction measurements reveal antiferromagnetic ordering at 270 K. The magnetic structure consists of a triangular arrangement of spins in the $ab$ plane. Hexagonal Cu$_{0.82}$Mn$_{1.18}$As shows resistivity that varies only weakly from 5 K to 300 K, and is many times higher than tetragonal CuMnAs, indicative of a strongly-scattering metal. First-principles calculations confirm the metallic band structure with a small density of states at the Fermi energy. The neutron-refined magnetic ground state is close to the computationally-determined minimum energy configuration. This compound should serve as a clear control when disentangling the effects of current-driven Néel switching of metallic antiferromagnets since it exhibits in-plane spins but the magnetic ordering does not break degeneracy along the $a$ and $b$ directions, unlike tetragonal CuMnAs.
Antiferromagnetic hexagonal MnTe is a promising material for spintronic devices relying on the control of antiferromagnetic domain orientations. Here we report on neutron diffraction, magnetotransport, and magnetometry experiments on semiconducting epitaxial MnTe thin films together with density functional theory (DFT) calculations of the magnetic anisotropies. The easy axes of the magnetic moments within the hexagonal basal plane are determined to be along $\left<1\bar100\right>$ directions. The spin-flop transition and concomitant repopulation of domains in strong magnetic fields is observed…
To tune the magnetic properties of hexagonal ferrites, a family of magnetoelectric multiferroic materials, by atomic-scale structural engineering, we studied the effect of structural distortion on the magnetic ordering temperature (TN). Using the symmetry analysis, we show that unlike most antiferromagnetic rare-earth transition-metal perovskites, a larger structural distortion leads to a higher TN in hexagonal ferrites and manganites, because the K3 structural distortion induces the three-dimensional magnetic ordering, which is forbidden in the undistorted structure by symmetry. We also revea…
Continuum modeling of free-standing graphene monolayer, viewed as a two dimensional 2-lattice, requires specification of the components of the shift vector that acts as an auxiliary variable. If only in-plane motions are considered the energy depends on an in-plane strain measure and the shift vector. The assumption of geometrical and material linearity leads to quadratic energy terms with respect to the shift vector, the strain tensor, and their combinations. Graphene's hexagonal symmetry reduces the number of independent moduli then to four. We evaluate these four material parameters using m…
Basal slip of a screw dislocations in hexagonal closed-packed titanium is investigated with ab initio calculations. We show that a basal dissociation is highly unstable and reconfigures to other structures dissociated in a first order pyramidal plane. The obtained mechanism for basal slip corresponds to the migration of the partial dislocations and of the associated stacking fault ribbon in a direction perpendicular to the dissocia-tion plane. Presented results indicate that both basal and pyramidal slip will operate through the Peierls mechanism of double-kink nucleation and will be equally a…
It is important to spintronics to achieve fully-spin-polarized magnetic materials that are stable and can be easily fabricated. Here, through systematical density-functional-theory investigations, we achieve high and even full spin polarization for carriers in the ground-state phase of CrTe by applying tensile biaxial stress. The resulting strain is tensile in the xy plane and compressive in the z axis. With the in-plane tensile strain increasing, the ferromagnetic order is stable against antiferromagnetic fluctuations, and a half-metallic ferromagnetism is achieved at an in-plane strain of 4.…
Aiming to improve fabrication protocols for boron nitride and graphene (h-BNG) lateral heterostructures, we studied the growth of h-BNG thin films on platinum and their behavior in an oxygen environment. We employed a surface science approach based on advanced spectroscopy and imaging techniques to investigate the evolution of surface stoichiometry and chemical intermediates at each reaction step. During oxygen exposure at increasing temperatures, we observed progressive and subsequent intercalation of oxygen, and selective etching of graphene accompanied by the oxidation of boron. Additionall…
We report the observation of a large anisotropic topological Hall effect (THE) in the hexagonal non-collinear magnet Fe5Sn3 single crystals. It is found that the sign of the topological Hall resistivity is negative when a magnetic field H perpendicular to the bc-plane (H\perp bc-plane), however, it changes form negative to positive when H parallel to the c-axis (H\parallel c-axis). The value of topological Hall resistivity increased with the increasing temperature and reached approximately -2.12 μΩcm (H\perp bc-plane) and 0.5 μΩcm (H\parallel c-axis) at 350 K, respectively. Quantitative analys…
Hexagonal Sr0.6Ba0.4MnO3 (SBMO) follows P63/mmc symmetry where MnO6 octahedra are both face-shared (Mn2O9 bi-octahedra) and corner-shared via oxygen anion. It undergoes ferroelectric (FE) and antiferromagnetic (AFM) orderings close to the room temperature. Magnetic properties appear to be governed by intricate exchange interactions among Mn4+ ions within and in adjacent Mn2O9 bi-octahedra, contingent upon the local structural changes. Calculations based on our model spin-Hamiltonian reveal that the dominant linear AFM fluctuations between the Mn4+ ions of two oxygen-linked bi-octahedra result …
Magnetoelectric (ME) materials are of fundamental interest and show broad potential for technological applications. Commonly the dominant contribution to the ME response is the lattice-mediated one, which is proportional to both the Born electric charge $Z^{\rm e}$ and its analogue, the dynamical magnetic charge $Z^{\rm m}$. Our previous study has shown that exchange striction acting on noncollinear spins induces much larger magnetic charges than those that depend on spin-orbit coupling. The hexagonal manganites $R$MnO$_3$ and ferrites $R$FeO$_3$ ($R$ = Sc, Y, In, Ho-Lu) exhibit strong couplin…
We report neutron scattering measurements of the spinel oxide LiGaCr$_{4}$O$_{8}$, in which magnetic ions Cr$^{3+}$ form a breathing pyrochlore lattice. Our experiments reveal the coexistence of a nearly dispersionless resonance mode and dispersive spin wave excitations in the magnetically ordered state, which can be quantitatively described by a quantum spin model of hexagonal loops and linear spin wave theory with the same set of exchange parameters, respectively. Comparison to other Cr spinel oxides reveals a linear relationship between the resonance energy and lattice constant across all t…
On the importance of prismatic/basal interfaces in the growth of (-1012) twins in hexagonal close-packed crystals
用原子模拟方法研究了镁中（-1012）孪晶的生长过程.两个双胞胎种子被认为是和两种情况下，一个特定的接口，它的地方面对面的棱柱和基面，起着重要的作用。该界面具有低能量，对应于孪晶双晶的取向相关界面能中的尖点。这种界面出现在几种已发表的孪晶结构中，例如最近报道的孪晶界面与（-1012）平面的大偏差[Zhang et al.，Scr. Mater. 67（2012）862]。
Magnetic tunnel junctions (MTJ) have been grown by using molecular beam epitaxy on c-plane Al2O3 substrates. The MTJ stacks consist of two ferromagnetic hcp-Co layers separated by a thin insulating h-BN barrier. The samples have been grown in a single run revealing single crystalline epitaxial structures with sharp interfaces as observed by applying transmission electron microscopy. The in-plane magnetization experiments have revealed separate magnetization switching of a thin top Co (soft) layer and a thick bottom Co (hard) layer. At zero magnetic field the two Co layers are found in an antip…
In this paper, we perform theoretical study on the physical properties of two-dimensional transition metal chalcogenides MX$_{2}$ and M$_{2}$X$_{3}$ (M= Ni, Pd; X= S, Se, Te). These studied materials are classified in three stable phases according to their lattice structures: hexagonal MX$_{2}$, orthorhombic MX$_{2}$ and orthorhombic M$_{2}$X$_{3}$. They have either isotropic or anisotropic in-plane properties depending on their symmetries. In particular, the orthorhombic MX$_{2}$ and M$_{2}$X$_{3}$ have low lattice symmetry and present highly anisotropic properties. The orthorhombic MX$_{2}$ …
The materials exhibiting exchange bias (EB) have been extensively investigated mainly due to their great technological applications in magnetic sensors, but its underlying mechanism remains elusive. Here we report the novel coexistence of in-plane and out-of-plane EB in the Cr-doped Mn3Sn, a non-colinear antiferromagnet with a geometrically frustrated Kagome plane of Mn. Field-cooling experiments with the applied field parallel and perpendicular to the frustrated Kagome plane exhibits loop shifts and enhanced coercivities. Interestingly, a maximum EB field of 1090 Oe is observed along out-of-p…
Hexagonal rare-earth ferrite RFeO$_3$ family represents a unique class of multiferroics exhibiting weak ferromagnetism, and a strong coupling between magnetism and structural trimerization is predicted. However, the hexagonal structure for RFeO$_3$ remains metastable in conventional condition. We have succeeded in stabilizing the hexagonal structure of polycrystalline YbFeO$_3$ by partial Sc substitution of Yb. Using bulk magnetometry and neutron diffraction, we find that Yb$_{0.42}$Sc$_{0.58}$FeO$_3$ orders into a canted antiferromagnetic state with the Neel temperature $T_N$ ~ 165 K, below w…
$J_{eff}$ states in a quasi one dimensional antiferromagnetic spin chain hexagonal Iridates Sr$_3$MIrO$_6$ (M=Mg, Zn, Cd): an $ab-initio$ comparative perspective
We investigate partially disordered antiferromagnetism in CoCl$_2$-2SC(NH$_2$)$_2$, in which a-b plane hexagonal layers are staggered along the c-axis, rather than stacked. A robust 1/3 state forms in applied magnetic fields which the spins are locked, varying neither as a function of temperature nor field. By contrast, in zero field, partial antiferromagnetic order occurs, in which free spins are available to create a Curie-like magnetic susceptibility. We report measurements of the crystallographic structure, and the specific heat, magnetization, and electric polarization down to $T$ = 50 mK…
We report on the magnetic structure and ordering of hexagonal LuFeO3 films grown by molecular-beam epitaxy (MBE) on YSZ (111) and Al2O3 (0001) substrates. Using a set of complementary probes including neutron diffraction, we find that the system magnetically orders into a ferromagnetically-canted antiferromagnetic state via a single transition between 138-155 K, while a paraelectric to ferroelectric transition occurs above 1000 K. The symmetry of the magnetic structure in the ferroelectric state implies that this material is a strong candidate for linear magnetoelectric coupling and control of…
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic property of the latter makes this kind of heterostructure particularly interesting for flat optoelectronics. Recently, it was experimentally demonstrated that the shapes of the graphene and h-BN domains can be controlled precisely, and sharp graphene/h-BN interfaces can be created. Here, we investigated the electronic and structural properties of graphene (h-BN…
This article reports the structural and magnetic characterisation of a new hexagonal ($P6_3cm$) low-temperature phase of Ba$_3$Tb(BO$_3$)$_3$, isostructural with the heavier lanthanide borates with formula Ba$_3$Ln(BO$_3$)$_3$ (Ln = Dy-Lu). The crystal structure contains a quasi-two-dimensional (2D) triangular lattice of Tb$^{3+}$ ions and is predicted to display unusual magnetic behaviour as a result of the low dimensionality. Magnetic susceptibility $χ(T)$ shows antiferromagnetic interactions ($θ_{CW} = -7.15$ K) and no sharp ordering transition at $T \geq 2$ K, but analysis of $χ'(T)$, isot…
Hexagonal LuFeO$_3$ has drawn a lot of research attention due to its contentious room-temperature multiferroicity. Due to the unstability of hexagonal phase in the bulk form, most experimental studies focused on LuFeO$_3$ thin films which can be stabilized by strain using proper substrates. Here we report on the hexagonal phase stabilization, magnetism, and magnetoelectric coupling of bulk LuFeO$_3$ by partial Sc-substitution of Lu. First, our first-principles calculations show that the hexagonal structure can be stabilized by partial Sc substitution, while the multiferroic properties includin…
Search of chiral magnetic solitons on the basis of the data on the crystal structure is important from both fundamental and technological points of view. Potential chiral magnetic solitons - hexagonal metal formates [NH4][M(HCOO)3] with M2+ = Mn, Fe, Co, and Ni and KCo(HCOO)3 containing dominating left-handed chiral antiferromagnetic helices that compete with interhelix interactions have been identified. The sign and strength of magnetic interactions not only between nearest neighbors, but also for longer-range neighbors in the metal formates have been calculated on the basis of structural dat…
Two-dimensional materials offer a versatile platform to study high-harmonic generation (HHG), encompassing as limiting cases bulk-like and atomic-like harmonic generation [Tancogne-Dejean and Rubio, Science Advance \textbf{4}, eaao5207 (2018)]. Understanding the high-harmonic response of few-layer semiconducting systems is important, and might open up possible technological applications. Using extensive first-principle calculations within a time-dependent density functional theory framework, we show how the in-plane and out-of-plane nonlinear non-perturbative response of two-dimensional materi…
Combining both vertical and in-plane two-dimensional (2D) heterostructures opens up the possibility to create an unprecedented architecture using 2D atomic layer building blocks. The thermal transport properties of such mixed heterostructures, critical to various applications in nanoelectronics, however, have not been thoroughly explored. Herein, we construct two configurations of multilayer in-plane graphene/hexagonal boron nitride (Gr/h-BN) heterostructures (i.e. mixed heterostructures) via weak van der Waals (vdW) interactions and systematically investigate the dependence of their interfaci…
The exploration of topological states is of significant fundamental and practical importance in contemporary condensed matter physics, for which the extension to two-dimensional (2D) organometallic systems is particularly attractive. Using first-principles calculations, we show that a 2D hexagonal triphenyl-lead lattice composed of only main group elements is susceptible to a magnetic instability, characterized by a considerably more stable antiferromagnetic (AFM) insulating state rather than the topologically nontrivial quantum spin Hall state proposed recently. Even though this AFM phase is …
Hexagonal boron nitride (h-BN) has been recently found to host a variety of quantum point defects, which are promising candidates as single-photon sources for solid-state quantum nanophotonics applications. Most recently, optically addressable spin qubits in h-BN have been the focus of intensive research due to their unique potential in quantum computing, communication, and sensing. However, the number of high-symmetry high-spin defects that are desirable for developing spin qubits in h-BN is highly limited. Here, we combine density functional theory (DFT) and quantum embedding theories to sho…
Electrical manipulation of spin textures inside antiferromagnets represents a new opportunity for developing spintronics with superior speed and high device density. Injecting spin currents into antiferromagnets and realizing efficient spin-orbit-torque-induced switching is however still challenging due to the complicated interactions from different sublattices. Meanwhile, because of the diminishing magnetic susceptibility, the nature and the magnitude of current-induced magnetic dynamics remain poorly characterized in antiferromagnets, whereas spurious effects further complicate experimental …
