In nanostructure electronic devices, it is well-known that the optical lattice waves in the constituent semiconductor crystals have to obey both mechanical and electrical boundary conditions at an interface. The theory of hybrid optical modes, established for cubic crystals, is here applied to hexagonal crystals. In general, the hybrid is a linear combination of a longitudinally-polarized (LO) mode, an interface mode (IF), and an interface TO mode. It is noted that the dielectric and elastic anisotropy of these crystals add significant complications to the assessment of the electro-phonon interaction. We point out that, where extreme accuracy is not needed, a cubic approximation is available. The crucial role of lattice dispersion is emphasised. In the extreme long-wavelength limit, where lattice dispersion is unimportant, the polar optical hybrid consists of an LO component plus an IF component only. In his case no fields are induced in the barrier, and there are no remote-phonon effects.
Manipulate and control of spin wave and spin flip are crucial for future developments of magnonic and spintronic devices. We present that the spin wave in hexagonal LuMnO3 single crystal can be selectively excited with laser polarization perpendicular to the c-axis of hexagonal LuMnO3 and photon energy ~ 1.8 eV. The selective excitation of spin wave also suggests that the spin flip can be selectively controlled in hexagonal manganites. In addition, the physical origin of spin wave correlated with spin flip in hexagonal manganites is discussed.
The polarized Raman spectroscopy is capable of giving confirmation regarding the crystalline phase as well as the crystallographic orientation of the sample. In this context, apart from crystallographic x-ray and electron diffraction tools, polarized Raman spectroscopy and corresponding spectral imaging can be a promising crystallographic tool for determining both crystalline phase and orientation. Sub-micron sized hexagonal AlGaN crystallites are grown by a simple atmospheric pressure chemical vapor deposition technique using the self catalytic vapor-solid process under N-rich condition. The …
Over the last few years, group IV hexagonal-diamond type crystals have acquired great attention in semiconductor physics thanks to the appearance of novel and very effective growth methods. However, many questions remain unaddressed on their extrinsic doping capability and on how it compares to those of diamond-like structures. This point is here investigated through numerical simulations conducted in the framework of the Density Functional Theory (DFT). The comparative analysis for group III and V dopant atoms shows that: i) in diamond-type crystals the bulk sites symmetry ($T_d$) is preserve…
The lattice distortion parameter (the deviation of the c/a ratio from the ideal value 1.633), orientational order parameter, and crystal-field parameter in hexagonal close-packed (hcp) lattice of p-H2, o-D2 and n-H2 are calculated using the semi-empirical lattice-dynamic approach. It is shown that the lattice distortion in the J-even species is two order of magnitude smaller compared with that found in n-H2, and n-D2. The difference is due to the splitting of the J-odd rotational levels in the J-even - J-odd mixtures.
The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of Grimme's DFT-D2 method. Our calculated results predict that the interstitial B is the most stable defect under N-rich and p-type conditions. While the B vacancy and interstitial N become the dominate defects when the electron chemical potential is near the conduction band maximum of host. Nevertheless, these compensating defects would be inactive due to their u…
A real-space approach for the calculation of the Moiré lattice parameters for superstructures formed by a set of rotated hexagonal 2D crystals such as graphene or transition-metal dichalcogenides, is presented. Apparent Moiré lattices continuously form for all rotation angles, and their lattice parameter in a good approximation follows a hyperbolical angle dependence. Moiré crystals, i.e. Moiré lattices decorated with a basis, require more crucial assessment of the commensurabilities and lead to discrete solutions and a non-continuous angle dependence of the Moiré-crystal lattice parameter. In…
Discovering the physical requirements for meeting the indefinite permittivity in natural material as well as proposing a new natural hyperbolic media offer a possible route to significantly improve our knowledge and ability to confine and controlling light in optoelectronic devices. We demonstrate the hyperbolicity in a class of materials with hexagonal P6/mmm and P6$_{3}$/mmc layered crystal structures and its physical origin is thoroughly investigated. By utilizing density functional theory and solving the Bethe-Salpeter equation (BSE), we find that the layered crystal structure and symmetry…
Conversion of mechanical forces to electric signal is possible in non-centrosymmetric materials due to linear piezoelectricity. The extraordinary mechanical properties of two-dimensional materials and their high crystallinity make them exceptional platforms to study and exploit the piezoelectric effect. Here, the piezoelectric response of non-centrosymmetric hexagonal two-dimensional crystals is studied using the modern theory of polarization and ${\bm k} \cdot {\bm p}$ model Hamiltonians. An analytical expression for the piezoelectric constant is obtained in terms of topological quantities su…
Crystal structure, magnetism, and bonding of the hexagonal compounds Pd$_{1.63}$Mn$_{0.37}$Si and Pd$_{1.82}$Mn$_{0.18}$Ge related to the Fe$_2$P structure
Among a variety of layered materials used as building blocks in van der Waals heterostructures, hexagonal boron nitride (hBN) appears as an ideal platform for hosting optically-active defects owing to its large bandgap ($\sim 6$ eV). Here we study the optical response of a high-purity hBN crystal under green laser illumination. By means of photon correlation measurements, we identify individual defects emitting a highly photostable fluorescence under ambient conditions. A detailed analysis of the photophysical properties reveals a high quantum efficiency of the radiative transition, leading to…
We present in this work the size-dependent and shape-dependent properties of carbon domains in hybrid h-BN/C sheets with the goal of tailoring their energy gaps. We have considered triangular, hexagonal, circular, and rectangular carbon domains embedded in h-BN sheets and optimized the structure of these h-BN/C sheets using the recently developed semi-empirical method, referred as SCED-LCAO. Calculated energy gaps of hybrid h-BN/C sheets exhibit interesting size- and shape-dependent properties. The energy gap of h-BN/C sheets embedded with rectangular domains shows a semi-metal behavior, while…
The growth process of of (-1012) twins is studied in Magnesium using atomistic simulations. Two twin seeds are considered and both cases, a specific interface, which places face-to-face prismatic and basal planes, plays an important role. This interface has a low energy corresponding to a cusp in the orientation-dependent interface energy of a twinned bicrystal. This interface appears in several published twin structures and for instance accommodates the large deviations of twin interfaces from (-1012) planes reported recently [Zhang et al., Scr. Mater. 67 (2012) 862].
We describe laboratory-grown snow crystals that exhibit a triangular, plate-like morphology, and we show that the occurrence of these crystals is much more frequent than one would expect from random growth perturbations of the more-typical hexagonal forms. We then describe an aerodynamic model that explains the formation of these crystals. A single growth perturbation on one facet of a hexagonal plate leads to air flow around the crystal that promotes the growth of alternating facets. Aerodynamic effects thus produce a weak growth instability that can cause hexagonal plates to develop into tri…
It is known that orthorhombic RMnO3 multiferroics (R = magnetic rare earth) with low symmetry exhibit a large rotating magnetocaloric effect because of their strong magnetocrystalline anisotropy. In this paper, we demonstrate that the hexagonal ErMnO3 single crystals also unveils a giant rotating magnetocaloric effect that can be obtained by spinning them in constant magnetic fields around their a or b axes. When the ErMnO3 crystal is rotated with the magnetic field initially parallel to the c-axis, the resulting entropy change reaches maximum values of 7, 17 and 20 J/kg K under a constant mag…
Single crystals of a new twinned hexagonal perovskite compound Sr8Os6.3O24 have been synthesized, and structural and magnetic properties have been determined. The compound crystallizes in a hexagonal cell with lattice parameters a = 9.6988(3) Å and c = 18.1657(5) Å. The structure is an eight-layered hexagonal B-site deficient perovskite with the layer sequence (ccch)2 and represents the first example of a hexagonal structure among 5d oxides adopting a twin option. The sample shows spontaneous ferromagnetic magnetization below 430 K with a small saturation moment of 0.11 μB/Os ion. This is the …
In this paper, we report an experimental observation of the large anomalous Hall effect (AHE) in a hexagonal ferromagnetic Fe5Sn3 single crystal with current along the b axis and a magnetic field normal to the bc plane. The intrinsic contribution of the anomalous Hall conductance sigma_AH^int was approximately 613 Ω-1 cm-1, which was more than 3 times the maximum value in the frustrated kagome magnet Fe3Sn2 and nearly independent of the temperature over a wide range between 5 and 350 K. The analysis results revealed that the large AHE was dominated by a common, intrinsic term, while the extrin…
We study the interfacial thermal conductance of grain boundaries (GBs) between monolayer graphene and hexagonal boron nitride (h-BN) sheets using a combined atomistic approach. First, realistic samples containing graphene/h-BN GBs with different tilt angles are generated using the phase-field crystal (PFC) model developed recently [P. Hirvonen \textit{et al.}, Phys. Rev. B \textbf{100}, 165412 (2019)] that captures slow diffusive relaxation inaccessible to molecular dynamics (MD) simulations. Then, large-scale MD simulations using the efficient GPUMD package are performed to assess heat transp…
Hexagonal boron nitride (h-BN) has attracted significant attention due to its superior properties as well as its potential as an ideal dielectric layer for graphene-based devices. The h-BN films obtained via chemical vapor deposition in earlier reports are always polycrystalline with small grains due to high nucleation density on substrates. Here we report the successful synthesis of large single-crystal h-BN grains on rational designed Cu-Ni alloy foils. It is found that the nucleation density can be greatly reduced to 60 per mm2 by optimizing Ni ratio in substrates. The strategy enables the …
The planar topological Hall effect (PTHE), appeared when the magnetic field tended to be along the current, is believed to result from the real-space Berry curvature of the spin spiral structure and has been experimentally observed in skyrmion-hosting materials. In this paper, we report an experimental observation of the PTHE in a hexagonal ferromagnetic Fe5Sn3 single crystal. With a current along the c axis of Fe5Sn3, the transverse resistivity curves exhibited obvious peaks near the saturation field as the magnetic field rotated to the current and appeared more obvious with increasing temper…
Hexagonal layered crystalline materials, such as graphene, boron nitride, tungsten sulfate, and so on, have attracted enormous attentions, due to their unique combination of atomistic structures and superior thermal, mechanical, and physical properties. Making use of mechanical buckling is a promising route to control their structural morphology and thus tune their physical properties, giving rise to many novel applications. In this paper, we employ finite element analysis (FEA), molecular dynamic (MD) simulations and continuum modeling to study the mechanical buckling of a column made of laye…
Rhombohedral dense forms of carbon, rh-C2 (or hexagonal h-C6), and boron nitride, rh-BN (or hexagonal h-B3N3), are derived from rhombohedral 3R graphite based on original crystal chemistry scheme backed with full cell geometry optimization to minimal energy ground state computations within the quantum density functional theory. Considering throughout hexagonal settings featuring extended lattices, the calculation of the hexagonal set of elastic constants, provide results of large bulk moduli i.e. B0(rh-C2) = 438 GPa close to that of diamond, and B0(rh-BN) = 369 GPa close to that of cubic BN. T…
Ionic liquid gating has been used to modify properties of layered transition metal dichalcogenides (TMDCs), including two-dimensional (2D) crystals of TMDCs used extensively recently in the device work, which has led to observations of properties not seen in the bulk. The main effect comes from the electrostatic gating due to strong electric field at the interface. In addition, ionic liquid gating also leads to ion intercalation when the ion size of gate electrolyte is small compared to the interlayer spacing of TMDCs. However, the microscopic processes of ion intercalation have rarely been ex…
Presently, the piezoelectric materials are finding tremendous applications in the micro-mechanical actuators, sensors and self-powered devices. In this context, the studies pertaining to piezoelectric properties of materials in the different size ranges are very important for the scientific community. The III-nitrides are exceptionally important, not only for optoelectronic but also for their piezoelectric applications. In the present study, we synthesized AlGaN via self catalytic vapor-solid mechanism by atmospheric pressure chemical vapor deposition technique on AlN base layer over intrinsic…
We lay down a nonlinear elastic constitutive framework for the modeling of some 2D crystals of current interest. The 2D crystals we treat are graphene, hexagonal boron nitride and some metal dichalcogenides: molybdenium disulfide (MoS$_2$), tungsten selenium (WSe$_2$), and niobium diselenide (NbSe$_2$). We first find their arithmetic symmetries by using the theory of monoatomic and diatomic 2-nets. Then, by confinement to weak transformation neighbourhoods and by applying the Cauchy-Born rule we are able to use the symmetries continuum mechanics utilizes: geometric symmetries. We give the comp…
Materials with an allotropic phase transformation can result in the formation of microstructures where grains have orientation relationships (ORs) determined by the transformation history. These microstructures influence the final material properties. In zirconium alloys, there is a solid-state body centred cubic (BCC) to hexagonal close packed (HCP) phase transformation, where the crystal orientations of the HCP phase can be related to the parent BCC structure via the Burgers orientation relationship (BOR). In the present work, we adapt a reconstruction code developed for steels which uses a …
A new ultra-hard rhombohedral carbon rh-C4 (or hexagonal h-C12) is reported as derived from 3R graphite through crystal chemistry construction and ground state energy within the density functional theory. An extended hexagonal three-dimensional network of h-C12 is formed of C4 tetrahedra alike in h-C4 lonsdaleite (hexagonal diamond). The electronic band structure of rh-C4 is characteristic of insulator with Egap = 4 eV similarly to diamond. From the set of elastic constants a larger value of bulk modulus versus lonsdaleite, and the largest Vickers hardness (HV) versus both forms of diamond wer…
We report a study of magnetism and magnetic transitions of hexagonal ErMnO$_3$ single crystals by magnetization, specific heat and heat transport measurements. Magnetization data show that the $c$-axis magnetic field induces three magnetic transitions at 0.8, 12 and 28 T. The specific heat shows a peak at 2.2 K, which is due to a magnetic transition of Er$^{3+}$ moments. For low-$T$ thermal conductivity ($κ$), a clear dip-like feature appears in $κ(H)$ isotherm at 1--1.25 T for $H \parallel ab$; while in the case of $H \parallel c$, a step-like increase is observed at 0.5--0.8 T. The transitio…
We explain the nature of the electronic band gap and optical absorption spectrum of Carbon - Boron Nitride (CBN) hybridized monolayers using density functional theory (DFT), GW and Bethe-Salpeter equation calculations. The CBN optoelectronic properties result from the overall monolayer bandstructure, whose quasiparticle states are controlled by the C domain size and lie at separate energy for C and BN without significant mixing at the band edge, as confirmed by the presence of strongly bound bright exciton states localized within the C domains. The resulting absorption spectra show two marked …
We demonstrate single crystal growth of wafer-scale hexagonal boron nitride (hBN), an insulating atomic thin monolayer, on high-symmetry index surface plane Cu(111). The unidirectional epitaxial growth is guaranteed by large binding energy difference, ~0.23 eV, between A- and B-steps edges on Cu(111) docking with B6N7 clusters, confirmed by density functional theory calculations.
Skyrmions are disk-like objects that typically form triangular crystals in two dimensional systems. This situation is analogous to the so-called "pancake vortices" of quasi-two dimensional superconductors. The way in which skyrmion disks or pancake skyrmions pile up in layered centro-symmetric materials is dictated by the inter-layer exchange. Unbiased Monte Carlo simulations and simple stabilization arguments reveal face centered cubic and hexagonal close packed skyrmion crystals for different choices of the inter-layer exchange, in addition to the conventional triangular crystal of skyrmion …
Far-infrared optical transmission spectra of the antiferromagnetic resonances, or magnons, and crystal field transitions have been studied in hexagonal REMnO3 (RE = Er, Tm, Yb, Lu) single crystals. The magnon and CF frequencies, their oscillator strengths, and effective g-factors have been measured using external magnetic fields up to 9 T in the temperature range between 1.5 K and 100 K. The magnon frequency increases systematically with a decrease of the RE ion radius. The magnetic ordering of RE ions (RE=Er, Tm, Yb) was observed at low temperatures T<3.5 K and in strong external magnetic fie…
Extended topological defects (ETDs) arising in spherical hexagonal crystals due to their curvature are considered. These prevalent defects carry a unit total topological charge and are surrounded by scalene pentagonal boundaries. Topological peculiarities of reactions between ETDs and dislocations are considered. Similarly to boundaries of the usual planar crystalline order the ETDs emit and absorb the dislocations without preservation of their dislocational charge. Dislocations located inside the ETD area lose it and the enforced ETD decay can proceed in different ways without conservation of…
Dielectric breakdown has historically been of great interest from the perspectives of fundamental physics and electrical reliability. However, to date, the anisotropy in the dielectric breakdown has not been discussed. Here, we report an anisotropic dielectric breakdown strength (EBD) for h-BN, which is used as an ideal substrate for two-dimensional (2D) material devices. Under a well-controlled relative humidity, EBD values in the directions both normal and parallel to the c axis (EBD+c & EBD//c) were measured to be 3 and 12 MV/cm, respectively. When the crystal structure is changed from sp3 …
We present a transfer-free preparation method for graphene on hexagonal boron nitride (h-BN) crystals by chemical vapor deposition of graphene via a catalytic proximity effect, i.e. activated by a Cu catalyst close-by . We demonstrate the full coverage by monolayer graphene of half-millimeter-sized hexagonal boron nitride crystals exfoliated on a copper foil prior to growth. We demonstrate that the proximity of the copper catalyst ensures high yield with the growth rate estimated between of 2μm/min to 5μm/min . Optical and electron microscopies together with confocal micro-Raman mapping confir…
So far, several transition metal dichalcogenides (TMDCs) based two-dimensional (2D) topological insulators (TIs) have been discovered, all of them based on a tetragonal lattice. However, in 2D crystals, the hexagonal rather than the tetragonal symmetry is the most common motif. Here, based on first-principles calculations, we propose a new class of stable 2D TMDCs of composition MX2 (M=Mo, W, X=S, Se, Te) with a hexagonal lattice. They are all in the same stability range as other 2D TMDC allotropes that have been demonstrated experimentally, and they are identified to be practical 2D TIs with …
Hexagonal boron nitride (h-BN) has long been recognized as an ideal substrate for electronic devices due to its dangling-bond-free surface, insulating nature and thermal/chemical stability. Therefore, to analyse the lattice structure and orientation of h-BN crystals becomes important. Here, the stacking order and wrinkles of h-BN are investigated by transmission electron microscopy (TEM). It is experimentally confirmed that the layers in the h-BN flakes are arranged in the AA' stacking. The wrinkles in a form of threefold network throughout the h-BN crystal are oriented along the armchair dire…
Bulk hexagonal boron nitride (hBN) is a highly nonlinear natural hyperbolic material that attracts major attention in modern nanophotonics applications. However, studies of its optical properties in the visible part of the spectrum and quantum emitters hosted by bulk hBN have not been reported to date. In this work we study the emission properties of hBN crystals in the red spectral range using sub-bandgap optical excitation. Quantum emission from defects is observed at room temperature and characterized in detail. Our results advance the use of hBN in quantum nanophotonics technologies and en…
Hexagonal boron nitride is a wide bandgap semiconductor with a very high thermal and chemical stability often used in devices operating under extreme conditions. The growth of high-purity crystals has recently revealed the potential of this material for deep ultraviolet emission, with an intense emission around 215 nm. In the last few years, hexagonal boron nitride has been raising even more attention with the emergence of two-dimensional atomic crystals and Van der Waals heterostructures, initiated with the discovery of graphene. Despite this growing interest and a seemingly simple structure,…
The scalable synthesis of two-dimensional (2D) hexagonal boron nitride (h-BN) is of great interest for its numerous applications in novel electronic devices. Highly-crystalline h-BN films, with single-crystal sizes up to hundreds of microns, are demonstrated via a novel Ni foam assisted technique reported here for the first time. The nucleation density of h-BN domains can be significantly reduced due to the high boron solubility, as well as the large specific surface area of the Ni foam. The crystalline structure of the h-BN domains is found to be well aligned with, and therefore strongly depe…
In this work we investigate the interatomic correlation moments in two-dimensional model of a weakly anharmonic crystal (i.e., not very high temperatures) with hexagonal lattice, using the Correlative Method of Unsymmetrized Self-Consistent Field (CUSF). The numerical results are obtained (and compared) by using the Morse and Lenard-Jones potentials.
Transparent and colorless hexagonal boron nitride (hBN) single crystals were grown from the Mg-B-N system using high-pressure high-temperature cubic anvil technique. By varying the synthesis conditions we could determine the sequence of phase transformations occurring in the Mg-B-N system, construct the pressure-temperature (P-T) phase diagram and discuss the possible growth mechanism. The largest plate-like-shaped hBN crystals with sizes up to 2.5 mm in length and up to 10 (micro)m in thickness were grown at 30 kbar and 1900-2100 °C. The hBN crystals exhibited strong, narrow diffraction peaks…
Here we analyze a three-dimensional distribution of crystallographic slip measured in-situ during the uniaxial deformation of hexagonal Ti-7Al. The slip field is reconstructed using a novel methodology that combines spatially resolved lattice orientation fields and grain-averaged stresses measured using high-energy X-ray diffraction microscopy (HEDM) with crystal plasticity. Analysis is performed to explore lattice orientation dependence, stress dependence, and connectivity (network relationships) of grains experiencing elevated amounts of slip. Elevated slip is found to be primarily associate…
Hexagonal boron nitride (h-BN) is well-established as a requisite support, encapsulant and barrier for 2D material technologies, but also recently as an active material for applications ranging from hyperbolic metasurfaces to room temperature single-photon sources. Cost-effective, scalable and high quality growth techniques for h-BN layers are critically required. We utilise widely-available iron foils for the catalytic chemical vapour deposition (CVD) of h BN and report on the significant role of bulk dissolved species in h-BN CVD, and specifically, the balance between dissolved oxygen and ca…
Metastable vaterite crystals were synthesized by increasing the pH and consequently the saturation states of Ca and CO3 containing solutions using an ammonia diffusion method. SEM and TEM analyses indicate that vaterite grains produced by this method are polycrystalline aggregates with a final morphology that has a sixfold-symmetry. The primary structure develops within an hour and is almost a spherical assemblage of nanoparticles (5 to 10 nm) with random orientation, followed by the formation of hexagonal platelets (1 to 2um), which are first composed of nanoparticles and that develop further…
The graphene-graphite relationship in structural geometry is a basic principle to predict novel two-dimensional (2D) materials. Here, we demonstrate that this is not the case in binary metallic systems. We use the Bayesian optimization framework combined with the density-functional theory approach to determine the stable configuration of atomic species on a hexagonal plane. We show that the optimized structure of 2D Cu-Au exhibits the hexagonal lattice of a hexagonal ring of Cu atoms containing one Au atom, where the number of the Cu atoms is larger than that of the Au atoms in the unit cell, …
Snow crystals growing from water vapor occasionally exhibit morphologies with three-fold (trigonal) symmetry, even though the ice crystal lattice has a molecular structure with six-fold symmetry. In extreme cases, thin platelike snow crystals can grow into faceted forms that resemble simple equilateral triangles. Although far less common than hexagonal forms, trigonal snow crystals have long been observed both in nature and in laboratory studies, and their origin has been an enduring scientific puzzle. In this paper I describe how platelike trigonal structures can be grown on the ends of slend…
Spectra of transmission and reflection coefficients of single crystalline Y-type hexaferrite Ba_(2)Mg_(2)Fe_(12)O_(22) are measured at Terahertz and infrared frequencies, 3 - 4500 c--1, and at temperatures 10 to 300 K, for polarization E prp c. Oscillator parameters of nineteen phonon lines allowed by the R3m crystal lattice symmetry are determined. Absorption lines assignment to vibrational modes of the lattice structural fragments is performed. Below the temperatures of 195 K and 50 K, corresponding to the zero field phase transitions to the proper screw and to the longitudinal-conical spin …
