The structural stability and physical properties of CrVO4 under compression were studied by X-ray diffraction, Raman spectroscopy, optical absorption, resistivity measurements, and ab initio calculations up to 10 GPa. High-pressure X-ray diffraction and Raman measurements show that CrVO4 undergoes a phase transition from the ambient pressure orthorhombic CrVO4-type structure (Cmcm space group, phase III) to the high-pressure monoclinic CrVO4-V phase, which is isomorphic to the wolframite structure. Such a phase transition (CrVO4-type - wolframite), driven by pressure, also was previously observed in indium vanadate. The crystal structure of both phases and the pressure dependence in unit-cell parameters, Raman-active modes, resistivity, and electronic band gap, is reported. Vanadium atoms are sixth-fold coordinated in the wolframite phase, which is related to the collapse in the volume at the phase transition. Besides, we also observed drastic changes in the phonon spectrum, a drop of the band-gap, and a sharp decrease of resistivity. All the observed phenomena are explained with the help of first-principles calculations.
Mn$_3$GaC undergoes a ferromagnetic to antiferromagnetic, volume discontinuous cubic-cubic phase transition as a function of temperature, pressure and magnetic field. Through a series of temperature dependent x-ray absorption fine structure spectroscopy experiments at the Mn K and Ga K edge, it is shown that the first order magnetic transformation in Mn$_3$GaC is entirely due to distortions in Mn sub-lattice and with a very little role for Mn-C interactions. The distortion in Mn sub-lattice results in long and short Mn-Mn bonds with the longer Mn-Mn bonds favoring ferromagnetic interactions an…
Intrinsic polar metals are rare, especially in oxides, because free electrons screen electric fields in a metal and eliminate the internal dipoles that are needed to break inversion symmetry. Here we use first-principles high-throughput structure screening to predict a new polar metal in bulk and thin film forms. After screening more than 1000 different crystal structures, we find that ordered BiPbTi2O6 can crystallize in three polar and metallic structures, which can be transformed between via pressure or strain. In a heterostructure of layered BiPbTi2O6 and PbTiO3, multiple states with diffe…
Simultaneous study of magnetic and electrocatalytic properties of cobaltites under extreme conditions expands understanding of physical and chemical processes proceeding in them with the possibility of their further practical application. Therefore, La0.6Sr0.4CoO3 (LSCO) nanopowders have been synthesized at different annealing temperatures tann = 850, 875, 900 C, and their multifunctional properties have been studied comprehensively. As tann increases, the rhombohedral perovskite structure of the LSCO becomes more single-phase, whereas average particle size and dispersion grow. Co ions are in …
The use of UV light sources is highly relevant in many fields of science, being directly related to all those detection and diagnosis procedures which are based on fluorescence spectroscopy. Depending on the specific application, UV light-emitting materials are desired to feature a number of opto-mechanical properties, including brightness, optical gain for being used in laser devices, flexibility to conform with different lab-on-chip architectures, and tailorable wettability to control and minimize their interaction with ambient humidity and fluids. In this work, we introduce multifunctional,…
Mutiferroics are a novel class of next generation multifunctional materials, which display simultaneous magnetic spin, electric dipole, and ferroelastic ordering, and have drawn increasing interest due to their multi-functionality for a variety of device applications. Since single-phase materials exist rarely in nature with such cross-coupling properties, an intensive research activity is being pursued towards the discovery of new single-phase multiferroic materials and the design of new engineered materials with strong magneto-electric (ME) coupling. This review article summarizes the develop…
In this work we aim to study the effect of temperature on the mechanical properties of a solid. For this, we have introduced a new first-principles based methodology to obtain the thermal variation of the elastic constants of NiTiSn, a multifunctional Heusler compound. In parallel using X-ray diffraction, we have measured the isothermal bulk modulus at 300~K. The agreement between the calculations and the experiments is within the experimental error bars showing the accuracy of the calculations. Using two other numerical methods, which give all coherent results, we have shown that NiTiSn conse…
Several layered transition metal borides can now be realized by a simple and general fabrication method [Fokwa et al.,Adv. Mater. 2018, 30, 1704181],inspiring our interest to transition metal borides monolayer. Here, we predict a new two-dimensional (2D) transition metal diboride MoB2 monolayer (ML) and study its intrinsic mechanical, thermal, electronic, and transport properties. The MoB2 ML has isotropic mechanic properties along the zigzag and armchair directions with a large Young's stiffness, and has an ultralow room-temperature thermal conductivity. The Mo atoms dominate the metallic nat…
A metallic covalently bonded carbon allotrope is predicted via first principles calculations. It is composed of an $sp^3$ carbon framework that acts as a diamond anvil cell by constraining the distance between parallel cis-polyacetylene chains. The distance between these $sp^2$ carbon atoms renders the phase metallic, and yields two well-nested nearly parallel bands that span the Fermi level. Calculations show that this phase is a conventional superconductor, with the motions of the $sp^2$ carbons being key contributors to the electron phonon coupling. The $sp^3$ carbon atoms impart superior m…
As the continuing down-scaling of field-effect transistors (FETs) in more-than-Moore integrated circuits, finding new functional two-dimensional (2D) materials with a higher dielectric constant (high-k) serve as gate dielectrics is critical. Here, we identify dozens of binary 2D oxides by screening potentially exfoliable bulk metal oxides despite of their non-layered structures followed by simulation of the exfoliation process. For dynamically stable materials, we fully characterize their static dielectric constants and electronic structures, among which GeO2(011)/(101)/(1-11) 2D oxides exhibi…
Using the first-principles calculations, we report the existence of the single-layer (SL) di-titanium oxide Ti$_2$O (labeled as MOene) that constructs a novel family of MXene based on transition metal oxides. This MOene material strongly contrasts the conventional ones consisting of transition metal carbides and/or nitrides. SL Ti$_2$O has high thermal and dynamical stabilities due to the strong Ti$-$O ionic bonding interactions. Moreover, this material is an intrinsic electride and exhibits extremely low diffusion barriers of $\sim$12.0 and 6.3 meV for Li- and Na diffusion, respectively. When…
Multifunctional capability, flexible design, rugged lightweight construction, and self-powered operation are desired attributes for electronics that directly interface with the human body or with advanced robotic systems. For these and related applications, piezoelectric materials, in forms that offer the ability to bend and stretch, are attractive for pressure/force sensors and mechanical energy harvesters. In this paper we introduce a large area, flexible piezoelectric material that consists of sheets of electrospun fibers of the polymer poly[(vinylidenefluoride-co-trifluoroethylene]. The fl…
Synthesizing unconventional alloys remains challenging owing to seamless interactions between kinetics and thermodynamics. High entropy alloys (HEAs), for example, draw a fundamentally new concept to enable exploring unknown regions in phase diagrams. The exploration, however, is hindered by traditional metallurgies based on liquid-solid transformation. Vapor-solid transformation that is permissible on pressure-temperature phase diagrams, offers the most kinetically efficient pathway to form any desired alloy (e.g., HEA). Here, we report that a technique called "sparking mashups", which involv…
The role of stoichiometry and growth temperature in the preferential nucleation of material phases in the Li-Nb-O family are explored yielding an empirical growth phase diagram. It is shown that while single parameter variation often produces multi-phase films, combining substrate temperature control with the previously published lithium flux limited growth allows the repeatable growth of high quality single crystalline films of many different oxide phases. Higher temperatures (800-1050 °C) than normally used in MBE were necessary to achieve high quality materials. At these temperatures the de…
The practical application of sodium-ion hybrid capacitors is limited by their low energy densities resulted from the kinetics mismatch between cathodes and anodes, and the fire safety related to the flammable electrolyte-separator system. Hence, we report a rational design of metal-organic frameworks (MOFs, UiO-66) modified PVDF-HFP separator. High tensile strength and dimensional thermal stability of the separator reduce the risk of electrode short circuit caused by the separator deformation. MCC test demonstrates a reduction of 75% in peak heat release rate (pHRR), indicating an enhanced fir…
Two-dimensional (2D) niobium oxydihalide NbOI$_2$ has been recently demonstrated as an excellent in-plane piezoelectric and nonlinear optical materials. Here we show that Janus niobium oxydihalide, NbO$XY$ (X, Y = Cl, Br, I and X$\neq$Y), is a multifunctional anisotropic semiconductor family with exceptional piezoelectric, electronic, photocatalytic and optical properties. NbO$XY$ are stable and mechancially flexible monolayers with band gap around the visible light regime of $\sim 1.9$ eV. The anisotropic carrier mobility of NbO$XY$ lies in the range of $10^3 \sim 10^4$ cm$^2$V$^{-1}$s$^{-1}$…
Three new phases of ternary transitional metal carbides, namely MAX phases, Nb4SiC3, Nb4GeC3 and Nb4GaC3 were proposed by means of density functional theory, and they were all predicted to be mechanically stable. It was figured out that the alpha type crystal structures of the hypothesized nanolaminates are energetically favored than beta type. Together with the known Nb4AlC3, the role of A group elements in Nb4AC3 (A= Al, Si, Ga, Ge) on various properties were systematically investigated. Not only bulk moduli, compressibility, shear moduli, and Youngs moduli, but the approach to the ductility…
Transition metal oxides show fascinating physical properties such as high temperature superconductivity, ferro- and antiferromagnetism, ferroelectricity or even multiferroicity. The enormous progress in oxide thin film technology allows us to integrate these materials with semiconducting, normal conducting, dielectric or non-linear optical oxides in complex oxide heterostructures, providing the basis for novel multi-functional materials and various device applications. Here, we report on the combination of ferromagnetic, semiconducting, metallic, and dielectric materials properties in thin fil…
Xi’an Modern Chemistry Research Institute（西安现代化学研究所）；State Key Laboratory of Fluorine & Nitrogen Chemicals（氟氮化学品国家重点实验室）；School of Mathematics and Physics, China University of Geosciences (Wuhan)（中国地质大学（武汉）数学与物理学院）；Quantum Science Center of Guangdong-Hong Kong-Macao Greater Bay Area (Guangdong)（粤港澳大湾区量子科学中心（广东））；Institute of High Energy Physics, Chinese Academy of Sciences（中国科学院高能物理研究所）；Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences（中国科学院合肥物质科学研究院固体物理研究所材料物理重点实验室）
Pressure-Induced Low-Spin State Destabilization and Piezo-Chromic Effect in an Iron(II) Spin Crossover Complex with Pyrazol-Pyridine-Triazolate Coordination Core
