We have observed enhancement and shift in the spin reorientation transition temperature as a consequence of coexistence of orthorhombic and hexagonal phases and higher aspect ratio in nanoscale LuFeO3. Nanoparticles and nanofibers of LuFeO3 are considered for this work. Nanoparticles have 75 % orthorhombic phase and 25 % hexagonal phase, while nanofibers have 23% orthorhombic phase and 77%-hexagonal phase. Larger aspect ratio in case of nanofibers is seen to help strain-stabilize the hexagonal phase in the material. Magnetic measurements show significant difference in the magnetic behavior and spin reorientation temperature; 183K for the nanoparticle case and 150K for the case of nanofibers. Moreover, the ferromagnetic moment is two order of magnitude higher for nanofibers than that of nanoparticles, In hexagonal phase, frustration of triangular lattice, works against the long range ordering while magnetic anisotropy works in favor of the long range ordering, which contributes towards the enhanced and anomalous magnetic behavior in case of fibers. X -ray absorption near edge spectroscopy (XANES) at the Fe K-edge has been used to probe the symmetry driven dynamics of Fe 3d- 4p orbitals. It established that due to noncentrocymmetry of the Fe atom, the nanofibers have decreased 3d-4p orbital mixing and reduced crystal field splitting energy, which are also contributing factor for the enhanced magnetic behaviour.
Engineering materials with high thermal conductivity are of fundamental interest for efficiently dissipating heat in micro/nanoelectronics. Using first principles computations we report an ultra-high thermal conductivity of 2090 Wm-1K-1 (1395 Wm-1K-1) for hexagonal pure (natural) BC6N(h-BC6N). This value is among the highest thermal conductivities known after diamond and cubic boron arsenide. This ultra-high lattice thermal conductivity (k) is mainly attributed with high phonon group velocities of both acoustic and optical phonons arising from strong C-C and B-N bonds as well as the light atom…
Nanoscale optical thermometry is a promising non-contact route for measuring local temperature with both high sensitivity and spatial resolution. In this work, we present a deterministic optical thermometry technique based on quantum emitters in nanoscale hexagonal boron-nitride. We show that these nanothermometers exhibit better performance than that of homologous, all-optical nanothermometers both in sensitivity and range of working temperature. We demonstrate their effectiveness as nanothermometers by monitoring the local temperature at specific locations in a variety of custom-built micro-…
Spin defects in solid-state materials are strong candidate systems for quantum information technology and sensing applications. Here we explore in details the recently discovered negatively charged boron vacancies ($V_B^-$) in hexagonal boron nitride (hBN) and demonstrate their use as atomic scale sensors for temperature, magnetic fields and externally applied pressure. These applications are possible due to the high-spin triplet ground state and bright spin-dependent photoluminescence (PL) of the $V_B^-$. Specifically, we find that the frequency shift in optically detected magnetic resonance …
Monolayer hBN has attracted interest as a potentially weakly interacting 2D insulating layer in heterostructures. Recently, wafer-scale hBN growth on Cu(111) has been demonstrated for semiconductor chip fabrication processes and transistor action. For all these applications, the perturbation on the underlying electronically active layers is critical. For example, while hBN on Cu(111) has been shown to preserve the Cu(111) surface state 2D electron gas, it was previously unknown how this varies over the sample and how it is affected by local electronic corrugation. Here, we demonstrate that the…
Color centers in hexagonal boron nitride (hBN) have emerged as promising candidates for single-photon emitters (SPEs) due to their bright emission characteristics at room temperature. In contrast to mono- and few-layered hBN, color centers in multi-layered flakes show superior emission characteristics such as higher saturation counts and spectral stability. Here, we report a method for determining both the axial position and three-dimensional dipole orientation of SPEs in thick hBN flakes by tuning the photonic local density of states using vanadium dioxide (VO2), a phase change material. Emit…
We show that the transition in AMnO3 from the orthorhombic perovskite phase to the hexagonal phase is promoted by inducing disorder on the A-site. The gap between the orthorhombic and the hexagonal phase is widened for disordered, mixed yttrium-gadolinium manganite samples. At the cost of the orthorhombic phase a two phase region emerges. The phase separation exhibits very unusual thermodynamical behaviour. We also show that high pressure synthesis favours the orthorhombic phase. YMnO3 is formed in the orthorhombic phase at 15 kbar.
We show that the selected area diffraction patterns presented in a recent paper (T. Liu et al. Sci. Rep. 2015 5, 15331) do not prove the existence of a new hexagonal phase in martensitic steels. They can be actually simulated by twin effects.
Friction is one of the main sources of dissipation at liquid water/solid interfaces. Despite recent progress, a detailed understanding of water/solid friction in connection with the structure and energetics of the solid surface is lacking. Here we show for the first time that \textit{ab initio} molecular dynamics can be used to unravel the connection between the structure of nanoscale water and friction for liquid water in contact with graphene and with hexagonal boron nitride. We find that whilst the interface presents a very similar structure between the two sheets, the friction coefficient …
MnMX (M = Co or Ni, X = Si or Ge) alloys, experiencing structural transformation between Ni2In-type hexagonal and TiNiSi-type orthorhombic phases, attract considerable attention due to their potential applications as room-temperature solid refrigerants. Although lots of studies have been carried out on how to tune this transformation and obtain large entropy change in a wide temperature region, the crystallography of this martensitic transformation is still unknown. The biggest obstacle for crystallography investigation is to obtain a bulk sample, in which hexagonal and orthorhombic phases coe…
The elastostatic Green function tensor approach, which was recently used to treat electrostriction in numerical simulation of domain structure formation in cubic ferroelectrics, is reviewed and extended to the crystals of hexagonal and orthorhombic symmetry. The tensorial kernels appearing in the expressions for effective nonlocal interaction of electrostrictive origin are derived explicitly and their physical meaning is illustrated on simple examples. It is argued that the bilinear coupling between the polarization gradients and elastic strain should be systematically included in the Ginzburg…
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$_{2}$ …
We report on optical studies of the thin films of multiferroic hexagonal (P.G. 6mm) rare-earth orthoferrites RFeO3 (R=Ho, Er, Lu) grown epitaxially on a (111)-surface of ZrO2(Y2O3) substrate. The optical absorption study in the range of 0.6-5.6 eV shows that the films are transparent below 1.9 eV; above this energy four broad intense absorption bands are distinguished. The absorption spectra are analyzed taking into account the unusual fivefold coordination of the Fe(3+) ion. Temperature dependence of the optical absorption at 4.9 eV shows anomaly at 124 K, which we attribute to magnetic order…
Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic behaviors, phonon dispersions, optical properties, and various thermophysical properties of binary orthogonal and hexagonal Mo2C compounds in details via first-principles calculations using the density functional theory (DFT). The calculated ground state lattice parameters in both the symmetries are in excellent agreement with available experimental results.…
The structural transition at about 1000 °C, from the hexagonal to the orthorhombic phase of LuFeO3, has been investigated in thin films of LuFeO3. Separation of the two structural phases of LuFeO3 occurs on a length scale of micrometer, as visualized in real space using X-ray photoemission electron microscopy (X-PEEM). The results are consistent with X-ray diffraction and atomic force microscopy obtained from LuFeO3 thin films undergoing the irreversible structural transition from the hexagonal to the orthorhombic phase of LuFeO3, at elevated temperatures. The sharp phase boundaries between th…
Atomically thin monolayers of graphene show excellent electronic properties which have led to a great deal of research on their use in nanoscale devices. However, heat management of such nanoscale devices is essential in order to improve their performance. Graphene supported on hexagonal boron nitride (h-BN) substrate has been reported to show enhanced (opto)electronic and thermal properties as compared to extensively used SiO2/Si supported graphene. Motivated by this, we have performed temperature- and power-dependent Raman Spectroscopic measurements on four different types of (hetero)structu…
We report hollow-cone imaging and small-angle electron diffraction of nanoscale magnetic textures such as magnetic-striped domains and magnetic bubbles of M-type hexagonal ferrite BaFe$_{10.35}$Sc$_{1.6}$Mg$_{0.05}$O$_{19}$. The advantage of the hollow-cone Foucault method is that magnetic domains with various directions of magnetization can be visualized under an infocus condition. Moreover, the contrast of magnetic domain walls in magnetic bubbles depends on the inclination angle of the illumination beam. The combination of small-angle electron diffraction and hollow-cone Foucault imaging pr…
Structural changes in REMnO3 (RE= Y, Ho, Lu) under high pressure were examined by synchrotron x-ray diffraction methods at room temperature. Compression occurs more readily in the ab plane than along the c-axis. Under hydrostatic pressure (~11 GPa), the atoms hold their approximate ambient fractional positions in the unit cell and the spontaneous polarization shows no significant change. With increased pressure, a pressure-induced hexagonal to orthorhombic phase transition was observed starting at ~ 22GPa for Lu(Y)MnO3. A small volume fraction of Lu(Y)MnO3 is converted to the orthorhombic phas…
Emergent color centers with accessible spins hosted by van der Waals materials have attracted substantial interest in recent years due to their significant potential for implementing transformative quantum sensing technologies. Hexagonal boron nitride (hBN) is naturally relevant in this context due to its remarkable ease of integration into devices consisting of low-dimensional materials. Taking advantage of boron vacancy spin defects in hBN, we report nanoscale quantum imaging of low-dimensional ferromagnetism sustained in Fe3GeTe2/hBN van der Waals heterostructures. Exploiting spin relaxomet…
Van der Waals heterostructures have recently been identified as providing many opportunities to create new two-dimensional materials, and in particular to produce materials with topologically interesting states. Here we show that it is possible to create such heterostructures with multiple topological phases in a single nanoscale island. We discuss their growth within the framework of diffusion-limited aggregation, the formation of moiré patterns due to the differing crystallographies of the materials comprising the heterostructure, and the potential to engineer both the electronic structure a…
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…
The local atomic structure of SnSe was characterized across its orthorhmbic-to-orthorhombic structural phase transition using x-ray pair distribution function analysis. Substantial Sn off-centering distortions persist in the high symmetry high temperature phase, with symmetry different from that of ordered distortions below the transition. The analysis implies that the transition is neither order-disorder nor displacive, but rather a complex crossover where the character of coupling changes from 3D-like at low temperature to 2D-like at high temperature. Robust ferro-coupled SnSe intra-layer di…
In this study nanoscale structure and associated energy dissipation behavior of nanoparticulates of tungsten disulphide (WS2) and nanoparticles of gold (Au) were investigated by advanced scanning probe and electron microscopy techniques. WS2 nanoparticulates were deposited on silicon substrate by van der Waals adhesion transfer-deposition mechanisms. The templates of three size variants of Au nanoparticles, close packed (4-6nm), well dispersed (120-150nm) and clusters of (120-150 nm) nanoparticles were prepared on silicon substrates. Nano-microstructure, morphology, topography and phase shift …
Magnetic hardness of hexagonal and orthorhombic Fe$_{3}$C, Co$_{3}$C, (Fe-Co)$_{3}$C, and their alloys with boron, nitrogen, and transition metals: A first-principles study
本研究利用 FPLO 密度泛函计算系统考察六方和正交 Fe-Co 碳化物及其 B、N、过渡金属合金的磁性质，识别出硬磁候选材料并首次揭示 MAE 的近等电子规律。
I search for the ground state structures of the kagome metals KV$_3$Sb$_5$, RbV$_3$Sb$_5$, and CsV$_3$Sb$_5$ using first principles calculations. Group-theoretical analysis shows that there are seventeen different distortions that are possible due to the phonon instabilities at the $M$ $(\frac{1}{2},0,0)$ and $L$ $(\frac{1}{2},0,\frac{1}{2})$ points in the Brilouin zone of the parent $P6/mmm$ phase of these materials. I generated these structures for the three compounds and performed full structural relaxations that minimize the atomic forces and lattice stresses. I find that the $Fmmm$ phase …
For the first time, a group of CaB6-typed cubic rare earth high-entropy hexaborides have been successfully fabricated into dense bulk pellets (>98.5% in relative densities). The specimens are prepared from elemental precursors via in-situ metal-boron reactive spark plasma sintering. The sintered bulk pellets are determined to be single-phase without any detectable oxides or other secondary phases. The homogenous elemental distributions have been confirmed at both microscale and nanoscale. The Vickers microhardness are measured to be 16-18 GPa at a standard indentation load of 9.8 N. The nanoin…
The concept of ferrovalley materials has been proposed very recently. The existence of spontaneous valley polarization, resulting from ferromagnetism, in such hexagonal two-dimensional materials makes nonvolatile valleytronic applications realizable. Here, we introduce a new member of ferrovalley family with orthorhombic lattice, i.e. monolayer group-IV monochalcogenides (GIVMs), in which the intrinsic valley polarization originates from ferroelectricity, instead of ferromagnetism. Combining the group theory analysis and first-principles calculations, we demonstrate that, different from the va…
Fluorescent nanoparticles are widely utilized in a large range of nanoscale imaging and sensing applications. While ultra-small nanoparticles (size <10 nm) are highly desirable, at this size range their photostability can be compromised due to effects such as intensity fluctuation and spectral diffusion caused by interaction with surface states. In this letter, we demonstrate a facile, bottom-up technique for the fabrication of sub-10-nm hBN nanoparticles hosting photostable bright emitters via a catalyst-free hydrothermal reaction between boric acid and melamine. We also implement a simple st…
Driven by interactions due to the charge, spin, orbital, and lattice degrees of freedom, nanoscale inhomogeneity has emerged as a new theme for materials with novel properties near multiphase boundaries. As vividly demonstrated in complex metal oxides and chalcogenides, these microscopic phases are of great scientific and technological importance for research in high-temperature superconductors, colossal magnetoresistance effect, phase-change memories, and domain switching operations. Direct imaging on dielectric properties of these local phases, however, presents a big challenge for existing …
Hexagonal BaTiO_3 undergoes a structural phase transition to an orthorhombic C222_1 phase at T_0 = 222 K. The transition is driven by a soft optical mode with E_2u symmetry whose couplings force the appearance of a spontaneous E_2g strain (improper ferroelastic character). Staying within the same E_2u subspace, the system could in principle settle into a second (not observed) orthorhombic phase (Cmc2_1). We have carried out a first-principles investigation of these questions, studying the structure of the existing C222_1 and the "virtual" Cmc2_1 phases, and describing the spontaneous E_2g stra…
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…
Mid-infrared nano-imaging and spectroscopy of two-dimensional (2D) materials have been limited so far to scattering-type Scanning Near-field Optical Microscopy (s-NSOM) experiments where light from the sample is scattered by a metallic-coated Atomic Force Microscope (AFM) tip interacting with the material at the nanoscale. These experiments have recently allowed imaging of plasmon polaritons in graphene as well as hyperbolic phonon polaritons (HP2) in hexagonal Boron Nitride (hBN). Here we show that the high mechanical sensitivity of an AFM cantilever can be exploited for imaging hyperbolic ph…
Nanoscale Electronic Phase Separation Driven by Fe-site Ordering in Fe\textsubscript{5-x}GeTe\textsubscript{2}
Indian Institute of Technology Delhi（印度德里理工学院）；S. N. Bose National Centre for Basic Sciences（S.N.玻色基础科学国家中心）；Indian Institute of Science Education and Research Bhopal（印度科学教育研究学院博帕尔分校）
The direct graphite-to-diamond transformation mechanism has been a subject of intense study and remains debated concerning the initial stages of the conversion, the intermediate phases, and their transformation pathways. Here, we successfully recover samples at early conversion stage by tuning high-pressure/high-temperature conditions and reveal direct evidence supporting the nucleation-growth mechanism. Atomistic observations show that intermediate orthorhombic graphite phase mediates the growth of diamond nuclei. Furthermore, we observe that quenchable orthorhombic and rhombohedra graphite a…
Topological spin textures can serve as non-volatile information carriers. Here we study the current-induced dynamics of an isolated magnetic skyrmion on a nanoscale square-grid pinning pattern formed by orthogonal defect lines with reduced magnetic anisotropy. The skyrmion on the square grid can be pixelated with a quantized size of the grid. We demonstrate that the position, size, and shape of skyrmion on the square grid are electrically configurable. The skyrmion center is quantized to be on the grid and the skyrmion may show a hopping motion instead of a continuous motion. We find that the …
In this study, we determined the different physical characteristics of nanoscale layered mixed Fe-Co layers of orthoferrite SmFe0.5Co0.5O3 based on magnetic and dielectric measurements.Magnetization analyzes showed that the system was antiferromagnetic with a magnetic transition around 310 K and two spin-reorientation transitions at around 192 K and 22 K.In this phase, the antisymmetric exchange interaction induced weak ferromagnetism due to canting of the magnetic spins in a similar manner to the Ln-Fe-Co system. Importantly, this nanoscale layered perovskite also exhibited a positive magneto…
Layered chalcogenides including Bi2Te3, Sb2Te3, Bi-Sb-Te ternary alloys and heterostructures are known as great thermoelectric, topological insulators and recently highlighted as plasmonic building blocks beyond noble metals. Here, we conduct a joint in situ transmission electron microscopy (in situ TEM) and density functional theory (DFT) calculations to investigate the temperature dependent nanoscale dynamics, interfacial properties and further identifying the role of native defects and edge configurations in anisotropic sublimations of Bi2Te3-Sb2Te3 in-plane heterostructure and Sb2-xBixTe3 …
Hexagonally structured MnRuP was studied under high pressure up to 35 GPa from 5 to 300 K using synchrotron X-ray diffraction. We observed that a partial phase transition from hexagonal to orthorhombic symmetry started at 11 GPa. The new and denser orthorhombic phase coexisted with its parent phase for an unusually long pressure range, ΔP ~ 50 GPa. We attribute this structural transformation to a magnetic origin, where a decisive criterion for the boundary of the mixed phase lays in the different distances between the Mn-Mn atoms. In addition, our theoretical study shows that the orthorhombic …
In recent years, functional oxide-metal based vertically aligned nanocomposite (VAN) thin films have gained interest due to their intriguing physical properties and multifunctionalities stemming from the complex interactions between the two phases in the film and the substrate. In this work, we develop a model for studying the energetics of these thin film systems, including the effects of both lattice mismatch and capillary forces due to interface curvature. Each phase is incorporated into the model using a phase indicator function, and we introduce the capillary forces as body forces using a…
We report a simple technique for the synthesis of uniaxially textured, metastable hexagonal close-packed-like uranium thin films with thicknesses between 175-2800 Å. The initial structure and texture of the layers have been studied via X-ray diffraction and reflectivity and the time-dependent transitions of the samples into various orientations of orthorhombic $α$-U have been mapped by similar techniques. The final crystallographic orientations of each system and the timescales on which the transitions occur are found to depend on the lattice parameters of the original layer. The absence of th…
The thermodynamically stable long-range orbital order in bulk LaMnO3 becomes metastable at nanoscale around a critical particle size d_C~20 nm. The orbital order-disorder transition switches from reversible to irreversible at d_C while the resistance in the orbital ordered state decays by 2-4% over a time scale of ~3000s. At well below d_C, of course, a stable orbital disordered phase emerges. The orthorhombic distortion of the underlying crystallographic structure (space group Pbnm) decreases systematically with the decrease in particle size and at far below d_C (e.g., at ~10 nm), the structu…
Nonlinear light-matter interactions in structured materials are the source of exciting properties and enable vanguard applications in photonics. However, the magnitude of nonlinear effects is generally small, thus requiring high optical intensities for their manifestation at the nanoscale. Here, we reveal a large nonlinear response of monolayer hexagonal boron nitride (hBN) in the mid-infrared phonon-polariton region, triggered by the strongly anharmonic potential associated with atomic vibrations in this material. We present robust first-principles theory predicting a threshold light field $\…
We present results of local spin density approximation pseudopotential calculations for the ferroelectromagnet, yttrium manganite (YMnO3). The origin of the differences between ferroelectric and non-ferroelectric perovskite manganites is determined by comparing the calculated properties of yttrium manganite in its ferroelectric hexagonal and non-ferroelectric orthorhombic phases. In addition, orthorhombic YMnO3 is compared with the prototypical non-ferroelectric manganite, lanthanum manganite. We show that, while the octahedral crystal field splitting of the cubic perovskite structure causes a…
Neutron scattering measurements on a magnetoresistive manganite La$_{0.75}$(Ca$_{0.45}$Sr$_{0.55}$)$_{0.25}$MnO$_3$ show that uncorrelated dynamic polaronic lattice distortions are present in both the orthorhombic (O) and rhombohedral (R) paramagnetic phases. The uncorrelated distortions do not exhibit any significant anomaly at the O-to-R transition. Thus, both the paramagnetic phases are inhomogeneous on the nanometer scale, as confirmed further by strong damping of the acoustic phonons and by the anomalous Debye-Waller factors in these phases. In contrast, recent x-ray measurements and our …
