Displacement Of Oxygen Atoms Research Articles

Tuning the IcRn value of YBCO step edge Josephson junction through Ar+ ion irradiation

YBCO Step edge Josephson junctions are fabricated on single crystal MgO (100) substrates, and the effect of Ar+ ion irradiation on the critical current (Ic) and normal state resistance (Rn) is studied. It is shown that on the appropriate exposure of the YBCO step edge junction to Ar+ ion irradiation, the IcRn product of the junction can be enhanced up to 0.66 mV at 77 K, which is sufficiently good for many applications. With the increase in the exposure time of Ar+ ion irradiation, the value of Ic decreases, and the Rn value increases. After irradiating for 4 min, Ic as low as 70 μA and Rn as high as ∼9.4 Ω have been obtained at 77 K. It is found that for higher exposure time, the junction behavior tends to SIS-type junctions. The mechanism responsible for the decrease in Ic and increase in Rn seems to be associated with the vacancies as well as displacement of oxygen atoms caused by the ion irradiation, which causes the suppression of superconducting parameters as the superconducting properties critically depend on the concentration of the oxygen atoms in the Cu-O planes.

The effect of composite curing agent ratio on the photooxidative aging behavior of epoxy asphalt based on molecular dynamics simulation

In order to explore the effect of composite curing agent ratio on the photooxidative aging behavior of epoxy asphalt with an acidic composite curing system, three curing agent ratios of epoxy asphalt were prepared to obtain different cross-linking network densities. The prepared epoxy asphalt was subjected to photooxidation aging for 240 h at 60 ℃. Fourier transform infrared (FTIR) and elemental analysis tests were conducted to determine the evolution of chemical components during photooxidative aging. Based on the chemical components before and after aging, molecular models of photooxidation aged epoxy asphalt with different curing agent ratios were constructed. The mean square displacement (MSD) of oxygen atoms and the oxygen uptake of each component were calculated to study the diffusion behavior of oxygen atoms and the oxidation degree of each component under various cross-linking networks. Glass transition temperature (Tg) and interaction energy were determined to characterize the thermodynamic properties and interaction between asphalt phase and epoxy resin phase of epoxy asphalt before and after aging. The radial distribution function (RDF) was determined to simulate the distribution of asphaltene and epoxy resin crosslinked networks in different cross-linking networks. The results show that the formation of carbonyl groups, alcohol hydroxyl groups, and the fracture of methylene groups was observed during the photooxidative aging process of epoxy asphalt. The rise in the proportion of anhydride curing agents improved the stability of the chemical components in epoxy asphalt under photooxidation aging. High cross-linking density and methylene fracture weakened the diffusion ability of oxygen atoms in epoxy asphalt due to a reduction in free volume. In addition, photooxidation aging had a negative impact on the low-temperature performance and interaction between asphalt phase and epoxy resin phase of epoxy asphalt. However, a high content of acid anhydride alleviated the damage of photooxidation aging to low-temperature performance. Photooxidation aging developed the polar functional groups of epoxy asphalt, promoting the stacking of asphaltene under a high content of dicarboxylic acid curing agent, while breaking the stacking of asphaltene under a high content of acid anhydride curing agent.

Superelastic-like nonlinear deformation hidden in ferroelectric ceramics

The mechanical response of ferroelectric (piezoelectric) ceramics under high stress conditions has a crucial role from the perspective of engineering applications such as advanced actuator systems. In this study, we perform first-principles calculations to clarify the deformation behavior and (ideal) tensile strength for typical ferroelectric ceramics of PbTiO3 (PTO) under high mechanical loading. We find the superelastic-like nonlinear deformation behavior in ferroelectric PTO. In addition, it has several inflection points and shows a large critical strain compared to the paraelectric phase. We conclude that the unique nonlinear deformation in PTO originates from attributable to the displacement of oxygen atoms due to the ferroelectric phase transition based on analyzing the interatomic distances of each atom and an integrated crystal orbital Hamiltonian population with respect to strain. Furthermore, we also calculate the piezoelectric coefficient for PTO and reveal that it shows the singular peak at inflection points of the stress–strain curve. Unveiling and engineering the hidden superelastic-like deformation in the ferroelectric phase may open promising paradigms for functional piezoelectric devices.

Multiorder and structural mechanism of the LiRh<sub>2</sub>O<sub>4</sub> tetragonal phase formation

The results of the group-theoretical analysis of phase transitions in the LiRh2O4 are presented. It is found that the critical irreducible representation inducing phase transitions and multiorder in this substance is the eight-dimensional representation \(~{{k}_{{11}}}{{{\text{\tau }}}_{5}} + {{k}_{{10}}}{{{\text{\tau }}}_{2}}\). It is shown that the multiorder and the structural mechanism of formation of the tetragonal phase of lithium rhodonite are related to the displacements of oxygen atoms, the tilts of the [RhO]6 octahedra, and the ordering of the rhodium t2g orbitals.

Theoretical model and simulations to extract chemical reaction parameters ruling resistive switching in sputter-deposited silicon oxide film on Si substrate

This paper proposes a physics-based model based on possible chemical processes responsible for the resistive switching of sputter-deposited silicon oxide films. Diffusion–reaction differential equations are utilized to pursue physical and chemical origins of the switching phenomenon. Based on the theoretical model, the chemical reaction process is analytically and numerically solved, and an analytical model is proposed to elucidate the phenomenon. Theoretical simulation results are examined from the point of view of suitability of parameter values, and the analytical model is used to interpret the simulation results. Simulation results greatly assist in understanding the switching processes of silicon oxide films; that is, the diffusion processes of hydrogen and water molecules primarily rule the switching processes, and the displacement of oxygen atoms is assisted by those processes. The analytical model predicts that high-speed switching requires a large number of traps in the oxide, a relatively large binding energy, and a low leakage current; all of them can easily be satisfied for sputter-deposited oxide films. A combination of the theoretical simulation model and the analytical model gives a guideline of how the sputter-deposited silicon oxide films can be made suitable for high-speed resistive switching applications.

H-Bonds in Crambin: Coherence in an α-Helix.

We applied coherence analysis-used by engineers to identify linear interactions in stochastic systems-to molecular dynamics simulations of crambin, a thionin storage protein found in Abyssinian cabbage. A key advantage of coherence over other analyses is that it is robust, independent of the properties, or even the existence of probability distributions often relied on in statistical mechanics. For frequencies between 0.391 and 5.08 GHz (corresponding reciprocally to times of 2.56 and 0.197 ns), the displacements of oxygen and nitrogen atoms across α-helix H-bonds are strongly correlated, with a coherence greater than 0.9; the secondary structure causes the H-bonds to effectively act as a spring. Similar coherence behavior is observed for covalent bonds and other noncovalent interactions including H-bonds in β-sheets and salt bridges. In contrast, arbitrary pairs of atoms that are physically distant have uncorrelated motions and negligible coherence. These results suggest that coherence may be used to objectively identify atomic interactions without subjective thresholds such as H-bond lengths angles and angles. Strong coherence is also observed between the average position of adjacent leaves (groups of atoms) in an α-helix, suggesting that the harmonic analysis of classical molecular dynamics can successfully describe the propagation of allosteric interactions through the structure.

The carrier mobility and superconducting properties of monolayer oxygen-terminated functionalized MXene Ti2CO2.

In this study, the carrier mobility of monolayer Ti2CO2 was evaluated by employing the Boltzmann transport equation and superconducting transition temperature (Tc) of Ti2CO2 was determined by utilizing the Migdal and Eliashberg formalism in the first-principles framework. In contrast to previous studies, the results reveal that optical phonons in monolayer Ti2CO2 have dominant roles in scattering processes, which significantly reduce the mobility of carriers. Alongside the rigid band model, the jellium model is implemented to investigate the screening effects on electron-phonon interactions. Based on the jellium model and full-band electron-phonon calculations, the predicted maximum electron mobility at room temperature is 38 cm2 V-1 s-1 in which 80% of the total scattering rate originates from the intra-valley transitions within the M-valleys, indicating the crucial role of the long wavelength phonon wavevectors in scattering processes. On the other hand, for the p-type material, a maximum room temperature mobility of about 285 cm2 V-1 s-1 is calculated, which can be explained by a relatively small effective mass and tiny scattering phase space. Moreover, a maximum Tc of 39 (10) K is obtained for the n-type monolayer Ti2CO2 based on the rigid (jellium) model. Outcomes indicate that the important peaks of α2F(ω) are mainly caused by the optical phonons. The remarkable couplings between the electron states and phonons are related to the non-zero slope of (near the Brillouin zone center) the longitudinal optical branch denoted by Eu caused by the displacements of oxygen and carbon atoms at intermediate and high energy ranges of phonon dispersion, respectively.

Effect of the Plasma Gas Type on the Surface Characteristics of 3Y-TZP Ceramic.

Plasma surface treatment can be an attractive strategy for modifying the chemically inert nature of zirconia to improve its clinical performance. This study aimed to clarify the effect of plasma gas compositions on the physicochemical surface modifications of 3 mol% yttria-stabilized zirconia (3Y-TZP). The cold, atmospheric plasma discharges were carried out by using four different plasma gases, which are He/O2, N2/Ar, N2, and Ar from an application distance of 10 mm for 60 s. Static contact angles were measured to define the surface free energy. Changes in elemental composition, surface crystallinity, and surface topography were assessed with X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), confocal laser scanning microscopy (CLSM), and scanning electron microscopy (SEM), respectively. A significant decrease in water contact angle was observed in all plasma groups with the lowest value of 69° in the N2/Ar group. CLSM and SEM investigations exhibited no morphological changes in all plasma groups. XPS revealed that a reduction in the surface C content along with an increase in O content was pronounced in the case of N2/Ar compared to others, which was responsible for high hydrophilicity of the surface. XRD showed that the changes in crystallite size and microstrain due to oxygen atom displacements were observed in the N2/Ar group. The N2/Ar plasma treatment may contribute to enhancing the bioactivity as well as the bonding performance of 3Y-TZP by controlling the plasma-generated nitrogen functionalities.

Striping of orbital order with charge disorder in optimally doped manganites

A central line of inquiry in condensed matter science has been to understand how the competition between different states of matter give rise to emergent physical properties. Perhaps some of the most studied systems in this respect are the hole-doped LaMnO$_3$ perovskites, with interest in the past three decades being stimulated on account of their colossal magnetoresistance (CMR). However, phase segregation between ferromagnetic (FM) metallic and antiferromagnetic (AFM) insulating states, which itself is believed to be responsible for the colossal change in resistance under applied magnetic field, has until now prevented a full atomistic level understanding of the orbital ordered (OO) state at the optimally doped level. Here, through the detailed crystallographic analysis of the hole-doped phase diagram of a prototype system, we show that the superposition of two distinct lattice modes gives rise to a striped structure of OO Jahn-Teller active Mn$^{3+}$ and charge disordered (CD) Mn$^{3.5+}$ layers in a 1:3 ratio. This superposition leads to an exact cancellation of the Jahn-Teller-like oxygen atom displacements in the CD layers only at the 3/8th doping level, coincident with the maximum CMR response of the manganties. Furthermore, the periodic striping of layers containing Mn$^{3.5+}$, separated by layers of fully ordered Mn$^{3+}$, provides a natural mechanism though which long range OO can melt, a prerequisite for the emergence of the FM conducting state. The competition between insulating and conducting states is seen to be a key feature in understanding the properties in highly correlated electron systems, many of which, such as the CMR and high temperature superconductivity, only emerge at or near specific doping values.

Molecular dynamics study of melting, diffusion, and sintering of cementite chromia core–shell particles

For the additive manufacturing of chromium-oxide coated stainless steel powders, the melting, diffusion, sintering behaviors of the cementite phase in the stainless steel during heat treatment can affect the products’ physical and chemical properties, and thus, are worth studying. In this work, we use ReaxFF reactive force-field-based molecular dynamics simulations to investigate the melting, diffusion, and sintering at the molecular level through an atomistic-scale level representation for the cementite with a Cr2O3 coating passivation layer. Additionally, we also compare the Lindemann indices of the Cr2O3 cementite core–shell particle with those of a pure cementite particle of the same size, in order to understand the influence of the chromium-oxide layer on the cementite melting. Results indicate that the Cr2O3 shell layer does not change the melting temperature of the core–shell particle. However, the Cr2O3 shell layer’s oxygen atoms diffuse into the core and increase the impurity level in the Fe3C crystal, destabilizing the cementite structure in the core. We observe that the melting of the core–shell particle starts from the core while, in contrast, the melting of the pure-cementite particle begins from the surface. In addition, a comparison of mean squared displacements of hydrogen (H), oxygen (O), carbon (C), chrome (Cr), and iron (Fe) atoms in the solid (900 K) and liquid (2000 K) phases indicates that the atom mobility in the liquid phase is significantly higher than in the solid phase. H and O atoms in the particle exhibit a higher mobility level than Fe, Cr and C atoms. When the temperature is elevated from 900 K to 2000 K, the O content in the core and C content in the shell rises, while the O content in the shell and C content in the core declines. Furthermore, the sintering simulation shows that there are four stages for the sintering in the liquid phase: the two particles move randomly (Stage 1) until they make the first contact (Stage 2), the shell layers subsequently intermingle (Stage 3), and finally the particle cores fuse (Stage 4). The sintering in the solid phase (900 K) involves the former three stages. However, the temperature of 900 K is not sufficiently high to bring the two particles into Stage 4 during the time scale of our simulations.

Structure and Properties of Ln2MoO6 Oxymolybdates (Ln = La, Pr, Nd) Doped with Magnesium

The literature data and the results obtained by the authors on the study of the structure and properties of a series of polycrystalline and single-crystal samples of pure and Mg-doped oxymolybdates Ln2MoO6 (Ln = La, Pr, Nd) are analyzed. Presumably, the high-temperature phase I41/acd of Nd2MoO6 single crystals is retained at room temperature. The reason for the loss of the center of symmetry in the structures of La2MoO6 and Pr2MoO6 and the transition to the space group I4¯c2 is the displacement of oxygen atoms along the twofold diagonal axes. In all structures, Mg cations are localized near the positions of the Mo atoms, and the splitting of the positions of the atoms of rare-earth elements is found. Thermogravimetric studies, as well as infrared spectroscopy data for hydrated samples of Ln2MoO6 (Ln = La, Pr, Nd), pure and with an impurity of Mg, confirm their hygroscopic properties.

Neutron-diffraction study of the cubic-tetragonal phase structural transition in the single crystals of the solid solutions of zirconium and yttrium oxides

Objectives. The determination of the phase relations, crystallographic characteristics, microstructure features, and atomic crystal structure of zirconium oxide crystals that are partially and completely stabilized by yttrium oxide additives, and the identification of the crystallographic and crystal-chemical correlations with the physicochemical properties of single crystals.Methods. The neutron structure of the crystals was studied using the neutron time-of-flight and constant wavelength methods using a high-resolution Fourier diffractometer on the IBR-2 pulsed fast reactor and a four-circle neutron diffractometer “Syntex.” Single crystals were grown by directed crystallization from the melts of mixtures (1 − х)ZrO2 ∙хY2O3 , х = 0.03 and х = 0.12 with different growth rates (10 and 40 mm/h).Results. It was observed that when growing single crystals with x = 0.03–0.05, the crystal was stratified into cubic and tetragonal phases, and the ratio between the phases depended on the growth rate. At a growth rate of 40 mm/h, the content of the cubic phase was insignificant. In the crystals of partially stabilized zirconium dioxide (ZrO2) with the additions of 3 mol % Y2O3, the coherent coexistence of cubic and tetragonal phases was established, and the twin law for a tetragonal component (rotation of unit cell axis by 90° around the a (b) axis) that was observed during the phase transition from high-temperature cubic phase to tetragonal phase was determined. For the fully stabilized zirconium oxide of the cubic symmetry (with 12 mol % Y2O3), the 0.3 Å displacements of oxygen atoms from their partial structural positions in the directions [100] and [111] were determined. These displacements correlated with the directions of the ion transport.Conclusions. Previous studies have shown that the ratio between the cubic and tetragonal phases of the single crystals of the ZrO2 –Y2O3 system depends on the growth rate of the single crystals. The content of Y2O3 in the cubic and tetragonal phases of a single crystal was determined using the non-destructive neutronography method on the same volume sample of a solid solution of this system. Moreover, the displacements of oxygen atoms from the main position of the crystal were determined.

Transformation of SiO2 to amorphous silicon caused by high-energy electrons

In order to study the effect of high-energy electrons on the structure of SiO2 film for gate dielectric. A kind of complex structure SiO2 film was irradiated under 1 MeV electron irradiation with different fluences. The changes in composition, microstructure and phase distribution of the SiO2 film surface induced by the 1 MeV electrons were characterized by Raman scattering spectroscopy (Raman), transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS). The Raman scattering and TEM results show that the amorphous silicon (α-Si) is formed on the surface of the SiO2 film after 1 MeV electron irradiation. However, the amorphous silicon does not appear after 90 keV electron irradiations. Based on the comparison for different energy electrons, it can be believed that the formation of amorphous silicon is attributed to the displacement of oxygen atoms as s result of 1 MeV electron irradiation. In addition, XPS analyses show that the double-oxygen ions are formed in the surface layer of the SiO2 film after the irradiation.

Proton irradiation effects on metal-YBCO interfaces

10 MeV proton-irradiation effects on a YBCO-based test structure were analyzed by measuring its current-voltage (IV) characteristics for different cumulated fluences. For fluences of up to ~ 80⋅109 p/cm2 no changes in the electrical behavior of the device were observed, while for a fluence of ~ 300⋅109 p/cm2 it becomes less conducting. A detailed analysis of the room temperature IV characteristics based on the γ power exponent parameter [γ = dLn(I)/dLn(V)] allowed us to reveal the main conduction mechanisms as well as to establish the equivalent circuit model of the device. The changes produced in the electrical behavior, in accordance with Monte Carlo TRIM simulations, suggest that the main effect induced by protons is the displacement of oxygen atoms within the YBCO lattice, particularly from oxygen-rich to oxygen-poor areas, where they become trapped.

Structure and phase transitions in A -site ordered RBaMn2O6 ( R=Pr,Nd ) perovskites with a polar ground state

We report here a structural study of $R\mathrm{Ba}{\mathrm{Mn}}_{2}{\mathrm{O}}_{6}$ ($R=\mathrm{La}$, Pr, and Nd) compounds by means of synchrotron radiation x-ray powder diffraction and Raman spectroscopy. The three compounds are $A$-site ordered perovskites adopting the prototypical tetragonal structure at high temperature. A ferromagnetic transition is observed in the $\mathrm{LaBa}{\mathrm{Mn}}_{2}{\mathrm{O}}_{6}$ sample and the lattice parameters undergo anisotropic changes at ${T}_{C}$ related to the orientation of the magnetic moments. Both $\mathrm{PrBa}{\mathrm{Mn}}_{2}{\mathrm{O}}_{6}$ and $\mathrm{NdBa}{\mathrm{Mn}}_{2}{\mathrm{O}}_{6}$ have a structural transition coupled to an electronic localization and an antiferromagnetic transition. In both cases, the x-ray diffraction patterns reveal that the low-temperature phase is orthorhombic with lattice parameters $a+b,b\ensuremath{-}a$, and $c$ with respect to the tetragonal phase. Two possible solutions belonging to the space groups Pmam and $P{2}_{1}am$ can yield accurate refinements of the x-ray patterns. However, the active modes in the low-temperature phase disclosed by the Raman spectroscopy clearly point to the noncentrosymmetric space group, $P{2}_{1}am$. The symmetry analysis of this transition unveils that the primary modes belong to the irreducible representations M5\ensuremath{-} and GM5\ensuremath{-} and the main distortions correspond to rotations of the $\mathrm{Mn}{\mathrm{O}}_{6}$ octahedra and an asymmetric combination of stretching and scissoring modes of the basal oxygens in these octahedra. We conclude that the low-temperature phase is polar and the main contribution comes from the displacement of oxygen atoms from their centrosymmetric positions. However, negligible contribution from the asymmetric stretching associated with a Jahn-Teller distortion is found in this structural transition, suggesting the lack of ferroic orbital ordering of ${e}_{g}$ ($3{d}_{{x}^{2}\ensuremath{-}{y}^{2}}$) orbitals in the orthorhombic $ab$ plane. There is only one inequivalent site for the Mn atom in the low-temperature polar phase so charge ordering cannot account for the electronic localization having a structural origin.

A highly CMOS compatible hafnia-based ferroelectric diode

Memory devices with high speed and high density are highly desired to address the ‘memory wall’ issue. Here we demonstrated a highly scalable, three-dimensional stackable ferroelectric diode, with its rectifying polarity modulated by the polarization reversal of Hf0.5Zr0.5O2 films. By visualizing the hafnium/zirconium lattice order and oxygen lattice order with atomic-resolution spherical aberration-corrected STEM, we revealed the correlation between the spontaneous polarization of Hf0.5Zr0.5O2 film and the displacement of oxygen atom, thus unambiguously identified the non-centrosymmetric Pca21 orthorhombic phase in Hf0.5Zr0.5O2 film. We further implemented this ferroelectric diode in an 8 layers 3D array. Operation speed as high as 20 ns and robust endurance of more than 109 were demonstrated. The built-in nonlinearity of more than 100 guarantees its self-selective property that eliminates the need for external selectors to suppress the leakage current in large array. This work opens up new opportunities for future memory hierarchy evolution.

Structural and multiferroic properties in double-layer Aurivillius phase Pb0.4Bi2.1La0.5Nb1.7Mn0.3O9 prepared by molten salt method

A single-phase sample of the Aurivillius compound Pb0.4Bi2.1La0.5Nb1.7Mn0.3O9 was prepared by a molten salt method using K2SO4/Na2SO4 as the flux. The crystal structure, morphology, ferroelectric, and magnetic properties were investigated. Neutron powder diffraction data confirmed a non-centrosymmetric orthorhombic crystal structure with space group A21am and Pb/Bi disorder in the bismuth oxide blocks, Bi/Pb/La disorder on the perovskite A-site, and Nb/Mn disorder on the perovskite B-site. The morphology of the sample showed anisotropic plate-like grains as probed by scanning electron microscopy. The dielectric constant exhibits a transition peak between 600 K and 640 K that depends on frequency, indicating relaxor ferroelectric behavior. Electrical polarization versus applied field loops are unsaturated, with a remnant polarization of 0.43 μC/cm2 at 40 Hz under the maximum electrical field applied of 160 kV/cm. The ferroelectricity originates from the displacement of oxygen atoms in the BO6 octahedra, resulting in a polar structural distortion. Magnetic susceptibility measurements showed the presence of mixed Mn3+ and Mn4+, resulting in short-range ferromagnetic order via double exchange interactions below 33 K. The remnant magnetization (Mr) is 0.01 emu/g at 5 K. This mixed valence of Mn cations is mainly responsible for the high electrical conductivity. Thus, Pb0.4Bi2.1La0.5Nb1.7Mn0.3O9 exhibits coexisting ferroelectric and ferromagnetic properties.

Radiation effects in high-temperature YBa2Cu3O7-x superconducting thin films with low-energy protons for space radiation environments

This paper presents the irradiation effects and microstructure evolution in YBa2Cu3O7-x (YBCO) thin films irradiated with low-energy protons. The microstructure changes can arise from atomic displacements characterized by micro-Raman spectroscopy. Providing different fluence low-proton irradiation conditions to simulate the space proton environment, the obvious properties change of the transition temperature Tc and critical current density Jc can be observed. In accordance with micro-Raman spectroscopy observations, the main components of proton-radiation-induced defects are that displacements of oxygen atoms in Cu–O chains. These oxygen defects acting as effective pinning centers for flux vortices increase the pinning force Fp and the critical current density Jc. However, a further healing process of broken Cu–O chains occurs with further proton irradiation, which leads to a weaker pinning force Fp and a decreased critical current density Jc. This work provides the damage profiles of the proton radiation on high-temperature YBCO superconducting thin films, which are extraordinarily important for the future superconductor applications in long-time space missions.

Distortion effect on optical properties of the fluorite and modified-fluorite structures of RuO2

We present self-consistent calculations of the properties of ruthenium dioxide in its cubic structures. The calculations were performed within local density (LDA) and generalized gradient (GGA) approximations using the augmented plane wave plus local orbitals (APW + lo) method. The structural and electronic properties of both structures have been determined in details. A good agreement is found with other previous calculations and experimental data. We have also extended our study to the optical properties: The refractive index, extinction coefficient, reflectivity and both imaginary and real parts of dielectric function are well described. When exposed to a pressure of 13 GPa, the material distorts from the fluorite CaF2 type Fm3m structure to the modified-fluorite structure. This distortion affects the filling of the Ru-d orbitals in both structures and consequently the band structure energy gap that is necessary for many applications in industry. Our purpose is also to emphasis on the impact of the coordination polyhedron distortion resulting from the displacement of oxygen atoms (Jahn Teller effect) on the electron energies loss spectra (EELS) since the ability to ‘fingerprint’ different forms of the same element like the Ru-d orbitals is a strong advantage of EELS.

In situ observation of atomic movement in a ferroelectric film under an external electric field and stress

Atomic movement under application of external stimuli (i.e., electric field or mechanical stress) in oxide materials has not been observed due to a lack of experimental methods but has been well known to determine the electric polarization. Here, we investigated atomic movement arising from the ferroelectric response of BiFeO3 thin films under the effect of an electric field and stress in real time using a combination of switching spectroscopy, time-resolved X-ray microdiffraction, and in situ stress engineering. Under an electric field applied to a BiFeO3 film, the hysteresis loop of the reflected X-ray intensity was found to result from the opposing directions of displaced atoms between the up and down polarization states. An additional shift of atoms arising from the linearly increased dielectric component of the polarization in BiFeO3 was confirmed through gradual reduction of the diffracted X-ray intensity. The electric-field-induced displacement of oxygen atoms was found to be larger than that of Fe atom for both ferroelectric switching and increase of the polarization. The effect of external stress on the BiFeO3 thin film, which was controlled by applying an electric field to the highly piezoelectric substrate, showed smaller atomic shifts than for the case of applying an electric field to the film, despite the similar tetragonality.