在本文中，我们表明，铁磁性可以诱导纯二氧化钛单晶的氧离子辐照。通过结合X射线衍射，拉曼散射，和电子自旋共振光谱，一个缺陷复合物，\emph{i.e.} Ti $^{3+}$离子的替代网站伴随着氧空位，已被确定在辐照的TiO 2。这种缺陷复合物导致局域（TiO $_{6-x}$）伸缩拉曼模式。我们阐明了具有一个未成对3d电子的Ti $^{3+}$离子提供了局部磁矩。
英文摘要：
In this paper we show that ferromagnetism can be induced in pure TiO2 single crystals by oxygen ion irradiation. By combining x-ray diffraction, Raman-scattering, and electron spin resonance spectroscopy, a defect complex, \emph{i.e.} Ti$^{3+}$ ions on the substitutional sites accompanied by oxygen vacancies, has been identified in irradiated TiO2. This kind of defect complex results in a local (TiO$_{6-x}$) stretching Raman mode. We elucidate that Ti$^{3+}$ ions with one unpaired 3d electron provide the local magnetic moments.
In this paper, the transfer matrix method is used to investigate the reflectance properties in a symmetric defective annular photonic crystal (APC) containing semiconductor, high-$T_c$ superconductor and a radial defect layer. Numerical results offer many noteworthy features that can be very useful in designing optical devices. In this regard, the geometric effects of alternate layers on the optical reflectance of our defective APC structure by changing the thickness of different layers would be investigated. Then, the possibility of controlling the spectral position of existed photonic band g…
We investigate the effects of lattice disorders on the low frequency Raman spectra of bilayer MoS2. The bilayer MoS2 was subjected to defect engineering by irradiation with a 30 keV He+ ion beam and the induced morphology change was characterized by transmission electron microscopy. With increasing ion dose the shear mode is observed to redshift and it is also suppressed sharply compared to other Raman peaks. We use the linear chain model to describe the changes to the Raman spectra. Our observations suggest that crystallite size and orientation are the dominant factors behind the changes to t…
Quantitative measurements of extended defects in crystalline materials are important in understanding material behaviour. X-ray line profile analysis provides a complement to direct counting in the electron microscope, but is an indirect method and requires validation. Previous studies have focused on comparing x-ray analysis to electron microscopy results. Instead, we use simulated defective material with known defect content and apply line profile analysis to calculated diffraction profiles to directly show that line profile analysis can reliably quantify dislocations and stacking faults.
The Origin of Enhanced Conductivity and Structure Change in Defective Li4Ti5O12 or Blue-LTO : a study combined theoretical and experimental perspectives
Surface-states of topological insulators are assumed to be robust against non-magnetic defects in the crystal. However, recent theoretical models and experiments indicate that even non-magnetic defects can perturb these states. Our first-principles calculations demonstrate that the presence of Se vacancies in Bi$_2$Se$_3$, has a greater impact than a mere n-doping of the structure, which would just shift the Fermi level relative to the Dirac point. We observe the emergence of a non-linear band pinned near the Fermi level, while the Dirac cone shifts deeper into the valence band. We attribute t…
A machine-learned spin-lattice interatomic potential (MSLP) for magnetic iron is developed and applied to mesoscopic scale defects. It is achieved by augmenting a spin-lattice Hamiltonian with a neural network term trained to descriptors representing a mix of local atomic configuration and magnetic environments. It reproduces the cohesive energy of BCC and FCC phases with various magnetic states. It predicts the formation energy and complex magnetic structure of point defects in quantitative agreement with density functional theory (DFT) including the reversal and quenching of magnetic moments…
IBM Research Europe - Zurich（IBM欧洲研究院-苏黎世）；University of Zurich（苏黎世大学）；ETH Zurich（苏黎世联邦理工学院）
Controlling crystalline material defects is crucial, as they affect properties of the material that may be detrimental or beneficial for the final performance of a device. Defect analysis on the sub-nanometer scale is enabled by high-resolution (scanning) transmission electron microscopy [HR(S)TEM], where the identification of defects is currently carried out based on human expertise. However, the process is tedious, highly time consuming and, in some cases, yields ambiguous results. Here we propose a semi-supervised machine learning method that assists in the detection of lattice defects from…
Double-resonant LA phonon scattering in defective graphene and carbon nanotubes
我们目前的测量$D''$拉曼模式在石墨烯和碳纳米管在不同的激光激发能。在1050 - 1150 cm $^{-1}$附近的喇曼模起源于纵向声学（LA）声子与缺陷的双共振散射过程。我们研究了它对激光激发能、石墨烯层数和碳纳米管直径的依赖性。我们分配这个拉曼模式，以所谓的“内”过程与共振声子主要从$Γ-K$高对称性方向。$D''$模式的不对称性可以通过$Γ-K$线附近声子的额外贡献来解释。我们的研究结果证明了双共振散射过程中内部贡献的重要性，并增加了一个快速的方法来研究声学声子在石墨烯和碳纳米管的光谱。
We have studied the thermalization of hot carriers in both pristine and defective titanium nitride (TiN) using a two-temperature model. All parameters of this model, including the electron-phonon coupling parameter, were obtained from first-principles density-functional theory calculations. The virtual crystal approximation was used to describe defective systems. We find that thermalization of hot carriers occurs on much faster time scales than in gold as a consequence of the significantly stronger electron-phonon coupling in TiN. Specifically, the largest thermalization times, on the order of…
Thermoelectric power factors of defective scandium nitride nanostructures from first principles
IT4Innovations, VŠB – Technical University of Ostrava（俄斯特拉发理工大学 IT4 创新中心）；Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University（查理大学数学与物理学院凝聚态物理系）
Melting behaviors of defective crystals under extreme conditions are theoretically investigated using the statistical moment method. In our theoretical model, heating processes cause missing atoms or vacancies in crystal structures via dislocating them from their equilibrium positions. The coordination number of some atoms is assumed to be removed by one unit and the defect depends on temperature and external pressure. We formulate analytical expressions to directly connect the equilibrium vacancy concentration, the elastic modulus, and the melting temperature. Numerical calculations are carri…
Generally adopted design strategies for enhancing the photocatalytic activity are aimed at tuning properties such as the visible light response, the exposed crystal facets, and the nanocrystal shape. Here, we present a different approach for designing efficient photocatalysts displaying a substrate-specific reactivity upon defect engineering. The defective anisotropic brookite TiO2 photocatalyst functionalized with Pt nanocrystals are tested for alcohol photoreforming showing up to an 11-fold increase in methanol oxidation rate, compared to the unreduced one, whilst presenting much lower ethan…
Raman spectroscopy has been used to identify defective bonding in neon and silicon ion irradiated single crystals of 6H-SiC. Observable differences exist in the C-C bonding region corresponding to different defect structures for neon and silicon ion implantations. Raman spectra of ion irradiated SiC show less tensile strain than neutron irradiations, explained by a residual compressive stress caused by the swelling constrained by the undamaged substrate. Evidence of oxidation during high temperature ion implantation is observed as C-O and Si-O Raman signals. Annealing irradiated SiC while acqu…
Noble metal cocatalysts are conventionally a crucial factor in oxide-semiconductor-based photocatalytic hydrogen generation. In the present work, we show that optimized high-temperature hydrogenation of commercially available strontium titanate (SrTiO3) powder can be used to engineer an intrinsic cocatalytic shell around nanoparticles that can create a photocatalyst that is highly effective without the use of any additional cocatalyst for hydrogen generation from neutral aqueous methanol solutions. This intrinsic activation effect can also be observed for SrTiO3[100] single crystal as well as …
Since the discovery of the TTF-TCNQ charge transfer complex as the first metallic material composed of molecules, many other molecular metals were reported. It was however only recently that the first metal-free single-component organic metal was characterized by Kobayashi et al. Although the measured properties of a poorly crystalline sample clearly showed metallic behavior, the crystal structure itself could not be solved, so that the conduction mechanism in this material is still unknown. Here, we present the results of theoretical crystal structure prediction calculations for the TED molec…
Most of crystalline materials develop an hysteresis on their deformation curve when a mechanical loading is applied in alternating directions. This effect, also known as the Bauschinger effect, is intimately related to the reversibile part of the plastic deformation and controls the materials damage and ultimately their failure. In the present work, we associate mesoscale Dislocation Dynamics simulations and Finite Element simulations to identify two original dislocation mechanisms at the origin of the traction/compression asymmetry and quantify their impacts on the cyclic behaviour of FCC sin…
Crystal growth behavior of benzoic acid crystals on different surfaces was examined. The performed experiments documented the existence of very strong influence introduced by polar surfaces as glass, gelatin, and polyvinyl alcohol (PVA) on the growth of benzoic acid crystals. These surfaces impose strong orientation effect resulting in a dramatic reduction of number of faces seen with x-ray powder diffractions (XPRD). However, scrapping the crystal off the surface leads to a morphology that is similar to the one observed for bulk crystallization. The surfaces of low wettability (paraffin) seem…
Most of crystalline materials exhibit a hysteresis on their deformation curve when mechanically loaded in alternating directions. This Bauschinger effect is the signature of mechanisms existing at the atomic scale and controlling the materials damage and ultimately their failure. Here, three-dimensional simulations of dislocation dynamics and statistical analyses of the microstructure evolution reveal two original elementary mechanisms. An asymmetry in the dislocation network junctions arising from the stress driven curvatures and the partial reversibility of plastic avalanches give an explana…
A recent report on successful employment of the grain boundary strengthening to design extraordinarily damage-tolerant architected materials (i.e. meta-crystals) necessitates fundamental studies to understand the underlying mechanisms responsible for the toughening and high performance of meta-crystals. Such understanding will enable greater confidence and control in developing high performing and smart architected materials. In this study, buckling of lattice struts in single crystal-like meta-crystals was firstly analysed to reveal its role in shear band activities. Shear band systems of sin…
The thermal transport properties of oriented polymers are of fundamental and practical interest. High thermal conductivities ($\gtrsim 50$ Wm$^{-1}$K$^{-1}$) have recently been reported in disentangled ultra-high molecular weight polyethylene (UHMWPE) films, considerably exceeding prior reported values for oriented films. However, conflicting explanations have been proposed for the microscopic origin of the high thermal conductivity. Here, we report a characterization of the thermal conductivity and mean free path accumulation function of disentangled UHMWPE films (draw ratio $\sim 200$) using…
Origin of Quantum Criticality in Yb-Al-Au Approximant Crystal and Quasicrystal
为了深入了解准晶体Yb $_{15}$ Al $_{34}$ Au $_{51}$中出现非常规量子临界的机制，对准晶体Yb $_{14}$ Al $_{35}$ Au $_{51}$进行了理论分析.通过建立近似晶体的极小模型，发现由于Yb原子上4f电子的强关联，在费米能级附近出现了重准粒子带.我们发现，在蔡型团簇中，第三壳层Yb的4f电子和第四壳层Al的3 p电子之间的电荷转移模式得到了显著的增强，并且动量依赖性几乎是平坦的。模式耦合理论表明，磁化率和价磁化率在零场极限下表现出$χ\sim T^{-0.5}$，并且即使在近似晶体中，当通过改变参数来满足某些条件时，也可以表示为四十年内温度与磁场之比$T/B$的单一标度函数，例如，通过施加压力。的关键起源是澄清是由于强的局域性的临界Yb-价涨落和小布里渊区反映大的单位电池，从而引起的极小的特征能量尺度。这也给出了一个自然的解释量子临界在准晶对应的无限的单位晶胞尺寸的限制。
