SEARCH · Searcharxiv

Results for “cond-mat.mtrl-sci”

Search indexed arXiv papers on artificial intelligence, large language models, computer vision and robotics. Read source abstracts and follow links to arXiv.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 703 records · Page 39Linked to original sources

arXiv2013

Single-shot and single-spot measurement of laser ablation threshold for carbon nanotubes

A simple and convenient procedure for single-shot, single-spot ablation threshold measurement has been developed. It is based on the employment of cylindrical lens to obtain elliptical Gaussian laser spot. The ablated spot chords which are parallel to the minor axis were measured across the spot major axis which is proportional to the fluence cross-section thus providing wide range dependence of damaged spot size versus fluence in one spot measurement. For both conventional and new-developed procedures the ablation threshold for typical Nd:YAG laser parameters (1064 nm, 10 ns) has been measured as 50 mJ/cm2 which is one order of magnitude lower than that for a bulk graphite.

physics.optics↗

arXiv2013

ALD grown zinc oxide with controllable electrical properties

The paper presents results for zinc oxide films grown at low temperature regime by Atomic Layer Deposition (ALD). We discuss electrical properties of such films and show that low temperature deposition results in oxygen-rich ZnO layers in which free carrier concentration is very low. For optimized ALD process it can reach the level of 10^15 cm-3, while mobility of electrons is between 20 and 50 cm2/Vs. Electrical parameters of ZnO films deposited by ALD at low temperature regime are appropriate for constructing of the ZnO-based p-n and Schottky junctions. We demonstrate that such junctions are characterized by the rectification ratio high enough to fulfill requirements of 3D memories and are deposited at temperature 100degC which makes them appropriate for deposition on organic substrates.

cond-mat.mtrl-sci↗

arXiv2013

Mechanochemical synthesis of pnictide compounds and superconducting Ba0.6K0.4Fe2As2 bulks with high critical current density

BaFe2As2 (Ba-122) and (Ba0.6K0.4)Fe2As2 (K-doped Ba-122) powders were successfully synthesized from the elements using a reaction method, which incorporates a mechanochemical reaction using high-impact ball milling. Mechanically-activated, self-sustaining reactions (MSR) were observed while milling the elements together to form these compounds. After the MSR, the Ba-122 phase had formed, the powder had an average grain size < 1 μm, and the material was effectively mixed. X-ray diffraction confirmed Ba-122 was the primary phase present after milling. Heat treatment of the K-doped MSR powder at high temperature and pressure yielded dense samples with high phase purity but only granular current flow could be visualized by magneto optical imaging. In contrast, a short, low temperature, heat treatment at ambient pressure resulted in global current flow throughout the bulk sample even though the density was lower and impurity phases were more prevalent. An optimized heat treatment involving a two-step, low temperature, heat treatment of the MSR powder produced bulk material with very high critical current density above 0.1 MAcm-2 (4.2 K, 0 T).

cond-mat.supr-con↗

arXiv2013

Magnetic and electric properties of CaMn7O12 based multiferroic compounds: effect of electron doping

The mixed-valent multiferroic compound CaMn7O12 is studied for its magnetic and electric properties. The compound undergoes magnetic ordering below 90 K with a helimagnetic structure followed by a low temperature magnetic anomaly observed around 43 K. The present study shows that the magnetic anomaly at 43 K is associated with thermal hysteresis indicating first order nature of the transition. The compound also shows field-cooled magnetic memory and relaxation below 43 K, although no zero-field-cooled memory is present. Clear magnetic hysteresis loop is present in the magnetization versus field measurements signifying the presence of some ferromagnetic clusters in the system. We doped trivalent La at the cite of divalent Ca expecting to enhance the fraction of Mn$^{3+}$ ions. The La doped samples show reduced magnetization, although the temperatures associated with the magnetic anomalies remain almost unaltered. Interestingly, the spontaneous electrical polarization below 90 K increases drastically on La substitution. We propose that the ground state of the pure as well as the La doped compositions contain isolated superparamagnetic like clusters, which can give rise to metastability in the form of field-cooled memory and relaxation. The ground state is not certainly spin glass type as it is evident from the absence of zero-field-cooled memory and frequency shift in the ac suceptibility measurements.

cond-mat.str-el↗

arXiv2013

Lattice dynamics of coesite

The lattice dynamics of coesite has been studied by a combination of diffuse x-ray scattering, inelastic x-ray scattering and an ab initio lattice dynamics calculation. The combined technique gives access to the full lattice dynamics in harmonic description and thus eventually provides detailed information on the elastic properties, the stability and metastability of crystalline systems. The experimentally validated calculation was used for the investigation of eigenvectors, mode character and their influence on the density of vibrational states. High symmetry sections of the reciprocal space distribution of diffuse scattering and inelastic x-ray scattering spectra as well as the density of vibrational states and the dispersion relation are reported and compared to the calculation. A critical point at the zone boundary is found to contribute strongly to the main peak of the low energy part in the density of vibrational states. Comparison with the most abundant SiO2 polymorph - alpha-quartz - reveals similarities and distinct differences in the low-energy vibrational properties.

cond-mat.mtrl-sci↗

arXiv2013

Surface parameters of ferritic iron-rich Fe-Cr alloy

Using first-principles density functional theory in the implementation of the exact muffin-tin orbitals method and the coherent potential approximation, we studied the surface energy and the surface stress of the thermodynamically most stable surface facet (100) of the homogeneous disordered body-centred cubic iron-chromium system in the concentration interval up to 20 at.% Cr. For the low-index surface facets of Fe and Cr, the surface energy of Cr is slightly larger than the one of Fe, while the surface stress of Cr is considerably smaller than the one of Fe. We find that Cr addition to Fe generally increases the surface energy of the Fe-Cr alloy, however, an increase of the bulk amount of Cr also increases the surface stress. As a result of this unexpected trend, the (100) surface of Fe-Cr becomes more stable against reconstruction with increasing Cr concentration. We show that the observed trends are of magnetic origin. In addition to the homogeneous alloy case, we also investigated the impact of surface segregation on both surface parameters.

cond-mat.mtrl-sci↗

arXiv2013

Effects of charging and electric field on the properties of silicene and germanene

Using first-principles Density Functional Theory calculations, we showed that electronic and magnetic properties of bare and Ti adatom adsorbed single-layer silicene and germanene, which are charged or exerted by a perpendicular electric field are modified to attain new functionalities. In particular, when exerted by a perpendicular electric field, the symmetry between the planes of buckled atoms is broken to open a gap at the Dirac points. The occupation of 3d-orbitals of adsorbed Ti atom changes with charging or applied electric field to induce significant changes of magnetic moment. We predict that neutral silicene uniformly covered by Ti atoms becomes a half-metal at a specific value of coverage and hence allows the transport of electrons in one spin direction, but blocks the opposite direction. These calculated properties, however exhibit a dependence on the size of the vacuum spacing between periodically repeating silicene and germanene layers, if they are treated using plane wave basis set within periodic boundary condition. We clarified the cause of this spurious dependence and show that it can be eliminated by the use of local orbital basis set.

cond-mat.mes-hall↗

arXiv2013

Room temperature single-crystal diffuse scattering and ab initio lattice dynamics in CaTiSiO5

Single-crystal diffuse scattering data have been collected at room temperature on synthetic titanite using both neutrons and high-energy X-rays. A simple ball-and-springs model reproduces the observed diffuse scattering well, confirming its origin to be primarily due to thermal motion of the atoms. Ab initio phonons are calculated using density-functional perturbation theory and are shown to reproduce the experimental diffuse scattering. The observed X-ray and neutron scattering patterns are consistent with a summation of mode frequencies and displacement eigenvectors associated with the entire phonon spectrum, rather than with a simple, short-range static displacement. A band gap is observed between 600 and 700 cm-1 with only two modes crossing this region, both associated with antiferroelectric Ti-O motion along a. One of these modes (of Bu symmetry), displays a large LO-TO mode-splitting (562-701.4 cm-1) and has a dominant component coming from Ti-O bond stretching and, thus, the mode-splitting is related to the polarizability of the Ti-O bonds along the chain direction. Similar mode-splitting is observed in piezo- and ferroelectric materials. The calculated phonon dispersion model may be of use to others in the future to understand the phase transition at higher temperatures, as well as in the interpretation of measured phonon dispersion curves.

cond-mat.mtrl-sci↗

arXiv2013

Low temperature high magnetic field $^{57}Fe$ M$\ddot{o}$ssbauer study of kinetic arrest in $Hf_{0.77}Ta_{0.23}Fe_2$

Low temperature high magnetic field $^{57}Fe$ M$\ddot{o}$ssbauer measurements were carried out on inter-metallic $Hf_{0.77}Ta_{0.23}Fe_2$ compound by following novel paths in H-T space. The ferromagnetic (FM) fraction at 5K and zero magnetic field is shown to depend on cooling field i.e., higher the field higher is the FM fraction. M$\ddot{o}$ssbauer spectra collected in the presence of 4 Tesla magnetic field shows that the antiferromagnetic (AFM) spins cant with respect to the applied magnetic field and hence, contribute to the total bulk magnetization in this compound. The data also show induced magnetic moment even at the 2a site of AFM phase. M$\ddot{o}$ssbauer spectra collected using CHUF (cooling and heating in un-equal magnetic fields) protocol shows re-entrant transition when sample is cooled in zero field and measured during warming in 4 Tesla showing FM state as the equilibrium state. The present work is the first microscopic experimental evidence for the de-vitrification of kinetically arrested magnetic state.

cond-mat.str-el↗

arXiv2013

A possibility of high spin hole states in doped CoO$_2$ layered systems

We introduce and investigate an effective five-band model for $t_{2g}$ and $e_g$ electrons to describe doped cobalt oxides with Co$^{3+}$ and Co$^{4+}$ ions in two-dimensional CoO$_2$ triangular lattice layers, as in Na$_{1-x}$CoO$_2$. The effective Hamiltonian includes anisotropic kinetic energy (due to both direct Co-Co and indirect Co-O-Co hoppings), on-site Coulomb interactions parameterized by intraorbital Hubbard repulsion $U$ and full Hund's exchange tensor, crystal-field terms and Jahn-Teller static distortions. We study it using correlated wave functions on $6\times 6$ clusters with periodic boundary conditions. The computations indicate low S=0 spin to high S=2 spin abrupt transition in the undoped systems when increasing strength of the crystal field, while intermediate S=1 spins are not found. Surprisingly, for the investigated realistic Hamiltonian parameters describing low spin states in CoO$_2$ planes, doping generates high $S=\frac{5}{2}$ spins at Co$^{4+}$ ions that are pairwise bound into singlets, seen here as pairs of up and down spins. It is found that such singlet pairs self-organize at higher doping into lines of spins with coexisting antiferromagnetic and ferromagnetic bonds, forming stripe-like structures. The ground states are insulating within the investigated range of doping because computed HOMO-LUMO gaps are never small enough.

cond-mat.str-el↗

arXiv2013

Self-organization in Pd/W(110): interplay between surface structure and stress

It has recently been shown that submonolayer Pd on W(110) forms highly-ordered linear mesoscopic stripes at high temperatures. The stripes display an internal Pd superstructure with a nano-scale periodicity along the direction perpendicular to the periodicity of the stripes. The same type of superstructure is also observed in a wide range of temperatures below the stripe formation temperature. We present a combined experimental and theoretical study of this superstructure of Pd on W(110) and investigate its influence on the appearance of the linear mesoscopic stripes. By means of low-energy electron diffraction and low-energy-electron microscopy we show that it has a far more peculiar dependence on temperature and coverage than expected from a regular surface reconstruction. Using density-functional theory, we model the Pd superstructures as periodic vacancy-line type of configurations and investigate their energetics and elastic properties. From our calculated surface stresses and anisotropies for the vacancy-line type of configurations, and based on the continuum elasticity theory, we demonstrate quantitatively that the vacancy-line type of structure is a prerequisite for the formation of the linear mesoscopic stripes. Moreover, we show that the physics driving the formation of the internal superstructure is very similar to the one at play in forming the mesoscopic stripes themselves.

cond-mat.mtrl-sci↗

arXiv2012

Layered pnictide-oxide Na$_2$Ti$_2$Pn$_2$O (Pn=As, Sb): a paradigm for spin density waves

From the first-principles calculations, we have studied the electronic and magnetic structures of compound Na$_2$Ti$_2$Pn$_2$O (Pn = As or Sb). We find that in the ground state Na$_2$Ti$_2$As$_2$O is a blocked checkerboard antiferromagnetic semiconductor with a small band gap of about 0.15 eV, in contrast, Na$_2$Ti$_2$Sb$_2$O is a bi-collinear antiferromagnetic semimetal, both with a small moment of about 0.5$μ_B$ around each Ti atom. We show that there is a strong Fermi surface nesting in Na$_2$Ti$_2$Pn$_2$O. And we verify that the blocked checkerboard and bi-collinear antiferromagnetic states both are the spin density waves induced by the Fermi surface nesting. A tetramer structural distortion is found in company with the formation of a blocked checkerboard antiferromagnetic order, in good agreement with the experimentally observed commensurate structural distortion but with space group symmetry retained after the anomaly happening. Further analysis and discussion in connection with experimental observations are given as well.

cond-mat.supr-con↗

arXiv2013

Nonlinear pressure dependence of T_N in almost multiferroic EuTiO_3

The antiferromagnetic (AFM) phase transition temperature T_N of EuTiO_3 has been studied as a function of pressure p. The data reveal a nonlinear dependence of T_N on p with T_N increasing with increasing pressure. The exchange interactions exhibit an analogous dependence on p as T_N (if the absolute value of the nearest neighbor interaction is considered) and there is evidence that the AFM transition is robust with increasing pressure. The corresponding Weiss temperature Θ_W remains anomalous since it always exhibits positive values. The data are analyzed within the Bloch power law model and provide excellent agreement with experiment.

cond-mat.mtrl-sci↗

arXiv2013

Everything SAXS: Small-angle scattering pattern collection and correction

For obtaining reliable nanostructural details of large amounts of sample --- and if it is applicable --- Small-Angle Scattering (SAS) is a prime technique to use. It promises to obtain bulk-scale, statistically sound information on the morphological details of the nanostructure, and has thus led to many a researcher investing their time in it over the last eight decades of development. Due to pressure both from scientists requesting more details on increasingly complex nanostructures, as well as the ever improving instrumentation leaving less margin for ambiguity, small-angle scattering methodologies have been evolving at a high pace over the last few decades. As the quality of any results can only be as good as the data that goes into these methodologies, the improvements in data collection and all imaginable data correction steps are reviewed here. This work is intended to provide a comprehensive overview of all data corrections, to aid the small-angle scatterer to decide which are relevant for their measurement and how these corrections are performed. Clear mathematical descriptions of the corrections are provided where feasible. Furthermore, as no quality data exists without a decent estimate of its precision, the error estimation and propagation through all these steps is provided alongside the corrections. With these data corrections, the collected small-angle scattering pattern can be made of the highest standard allowing for authoritative nanostructural characterisation through its analysis. A brief background of small-angle scattering, the instrumentation developments over the years, and pitfalls that may be encountered upon data interpretations are provided as well.

cond-mat.mtrl-sci↗

arXiv2013

Phase diagram and piezoelectric response of (Ba1-xCax)(Zr0.1Ti0.9)O3 solid solution

We report the phase diagram of (Ba1-xCax)(Zr0.1Ti0.9)O3 solid solution. It is found that substitution of smaller Ca ions for Ba ions can slightly increase the cubic-tetragonal(T) para-ferroelectric phase transition temperature and strongly decrease the T-orthorhombic (O) and O-rhombohedral (R) transition. This unique ferroelectric phase evolution is attributed to Ca off-centering effects. More importantly, lowering of the T-O or O-R phase transitions allows us to prepare the piezoelectric ceramics with a strain response as high as S/E~800 pm/V (E=10 kV/cm) over a wide range of compositions with x~0.1 - 0. 18 at room temperature, which may be interesting for piezoelectric applications.

cond-mat.mtrl-sci↗

arXiv2013

Arbitrary tip orientation in STM simulations: 3D WKB theory and application to W(110)

We extend the orbital-dependent electron tunneling model implemented within the three-dimensional (3D) Wentzel-Kramers-Brillouin (WKB) atom-superposition approach for simulating scanning tunneling microscopy (STM) by including arbitrary tip orientations. The orientation of the tip is characterized by a local coordinate system centered on the tip apex atom obtained by a rotation with respect to the sample coordinate system. The rotation is described by the Euler angles. Applying our method, we highlight the role of the real-space shape of the electron orbitals involved in the tunneling, and analyze the convergence and the orbital contributions of the tunneling current above the W(110) surface depending on the orientation of a model tungsten tip. We also simulate STM images at constant-current condition, and find that their quality depends very much on the tip orientation. Some orientations result in protrusions on the images that do not occur above W atoms. The presence of such apparent atom positions makes it difficult to identify the exact position of surface atoms. It is suggested that this tip orientation effect should be considered at the evaluation of experimental STM images on other surfaces as well. The presented computationally efficient tunneling model could prove to be useful for obtaining more information on the local tip geometry and orientation by comparing STM experiments to a large number of simulations with systematically varied tip orientations.

cond-mat.mtrl-sci↗

arXiv2013

On the physical properties of memristive, memcapacitive, and meminductive systems

We discuss the physical properties of realistic memristive, memcapacitive and meminductive systems. In particular, by employing the well-known theory of response functions and microscopic derivations, we show that resistors, capacitors and inductors with memory emerge naturally in the response of systems - especially those of nanoscale dimensions - subjected to external perturbations. As a consequence, since memristances, memcapacitances, and meminductances are simply response functions, they are not necessarily finite. This means that, unlike what has always been argued in some literature, diverging and non-crossing input-output curves of all these memory elements are physically possible in both quantum and classical regimes. For similar reasons, it is not surprising to find memcapacitances and meminductances that acquire negative values at certain times during dynamics, while the passivity criterion of memristive systems imposes always a non-negative value on the resistance at any given time. We finally show that ideal memristors, namely those whose state depends only on the charge that flows through them (or on the history of the voltage) are subject to very strict physical conditions and are unable to protect their memory state against the unavoidable fluctuations, and therefore are susceptible to a stochastic catastrophe. Similar considerations apply to ideal memcapacitors and meminductors.

cond-mat.mes-hall↗

arXiv2013

Non-filamentary memristive switching in Pt/CuOx/Si/Pt systems

We report a memristive switching effect in the Pt/CuOx/Si/Pt devices prepared by rf sputtering technique at room temperature. Different from other Cu-based switching systems, the devices show a non-filamentary switching effect. A gradual electroforming marked by resistance increasing and capacitance decreasing is observed in current-voltage and capacitance characteristics. By the Auger electron spectroscopy analysis, a model based on Cu ion and oxygen vacancy drift, and thickness change of the SiOx layer at the CuOx/Si interface was proposed for the memristive switching and gradual electroforming, respectively. The present work would be meaningful for the preparation of forming-free and homogeneous memristive devices.

cond-mat.mtrl-sci↗