A5062424305- Ferroelectric and Piezoelectric Materials
- Metal and Thin Film Mechanics
- Graphene research and applications
- Magnetic and transport properties of perovskites and related materials
- Semiconductor materials and devices
- Semiconductor materials and interfaces
- Carbon Nanotubes in Composites
- nanoparticles nucleation surface interactions
- Electronic and Structural Properties of Oxides
- Multiferroics and related materials
- Acoustic Wave Resonator Technologies
- Microwave Dielectric Ceramics Synthesis
- ZnO doping and properties
- Intermetallics and Advanced Alloy Properties
- Advanced Chemical Physics Studies
- X-ray Diffraction in Crystallography
- Advanced Materials Characterization Techniques
- Ga2O3 and related materials
- Copper Interconnects and Reliability
- Boron and Carbon Nanomaterials Research
- Hydrogen Storage and Materials
- High Temperature Alloys and Creep
- Advanced Memory and Neural Computing
- Inorganic Chemistry and Materials
- Magnetic Properties and Synthesis of Ferrites
Materials Center Leoben (Austria)
2015-2024
Nazarbayev University
2023
University of Graz
2016
Montanuniversität Leoben
2012
Russian Academy of Sciences
2009-2011
Lomonosov Moscow State University
2010
Moscow State University
2010
Institute of Physics
2008
Krasnoyarsk Scientific Center
2008
Case Western Reserve University
2003
Abstract Despite being applied with success in many fields of materials science, Raman spectroscopy is not yet determinant the study electroceramics. Recent experimental and theoretical developments, however, should increase popularity this class materials. In review, we outline application microscopy various electroceramic systems, defining current key bottlenecks explaining promising recent developments. We focus our attention on including coupling other methodologies modelling approaches...
Inducing and detecting the polar orthorhombic phase are crucial for establishment of ferroelectricity in HfO 2 ‐ ZrO ‐based thin films. Unfortunately, commonly used structural characterization techniques such as grazing incidence angle X‐ray diffraction (GIXRD) only partially allow an accurate detection this crystalline phase, whose characteristic pattern almost coincides with one tetragonal phase. As a consequence, determination is based on peak deconvolution tracing position main at θ...
In this study we systematically the temperature dependence of interface energies in W using first principles. To that purpose, compute free and consider different contributions, i.e., from lattice expansion, vibrational contribution harmonic quasiharmonic approximation with explicit phonon calculations, electronic contribution. We find decrease most cases to energy is sufficient. The relative at 2000 K for surfaces varies $\ensuremath{-}20$% $\ensuremath{-}30$%, while grain boundaries,...
It is well known that disordered relaxor ferroelectrics exhibit local polar correlations. The origin of localized fields disrupt long range order for different substitution types, however, unclear. Currently, it substituents the same valence as Ti4+ at B-site barium titanate lattice produce random disruption Ti-O-Ti chains induces behavior. On other hand, investigating and behavior resulting from more complex due to simultaneous occurrence charge imbalances displacements substituent cation....
Dense single-crystal and polycrystalline TiN/Cu stacks were prepared by unbalanced DC magnetron sputter deposition at a substrate temperature of 700 °C pulsed bias potential −100 V. The microstructural variation was achieved using two different materials, MgO(001) thermally oxidized Si(001), respectively. Subsequently, the subjected to isothermal annealing treatments 900 for 1 h in high vacuum induce diffusion Cu into TiN. performance TiN barrier layers evaluated cross-sectional transmission...
According to experimental observations, the temperature dependence of self-diffusion coefficient in most body-centered cubic metals (bcc) exhibits non-Arrhenius behavior. The origin this behavior is likely related anharmonic vibrational effects at elevated temperatures. However, it still debated whether anharmonicity affects more formation or migration monovacancies, which are known govern self-diffusion. In extensive atomistic simulation study we investigated thermodynamic properties...
Abstract Raman spectroscopy is an advantageous method for studying the local structure of materials, but interpretation measured spectra complicated by presence oblique phonons in polycrystals polar materials. Whilst group theory considerations and standard ab initio calculations are helpful, they often valid only single crystals. In this paper, we introduce a computing polycrystalline materials from first principles. We start approach based on (Placzek) rotation invariants tensors extend it...
We present the results of combined theoretical and experimental investigations TiO${}_{2}$/Al${}_{2}$O${}_{3}$ interface. High-quality rutile films are grown on sapphire substrates characterized by XRD pole figures analysis. The epitaxial relations established experiment agree well with those reported in literature used as input for ab initio modeling. In order to cope problem lattice mismatch, we introduce a stress balancing approach, which takes into account elastic tensors bulk materials...
TiN is an important material used as a diffusion barrier in microelectronic devices to prevent copper from contacting silicon. There is, however, little known about the elementary atomistic processes underlying excellent performance of TiN. In this work, we perform density functional theory study impurity coefficient bulk Several mechanisms are considered. For each mechanism, temperature effect taken into account within quasiharmonic approximation. Moreover, influence stoichiometry on its...
Silica-based resistive random access memory devices have become an active research area due to complementary metal-oxide-semiconductor compatibility and recent dramatic increases in their performance endurance. In spite of both experimental theoretical insights gained into the electroforming process, many atomistic aspects set reset operation these are still poorly understood. Recently a mechanism process based on formation neutral oxygen vacancies (VO0) interstitial O ions (Oi2-)...
On a long path of finding appropriate materials to store hydrogen, graphene and carbon nanotubes have drawn lot attention as potential storage materials. Their advantages lie at hand since those provide large surface area (which can be used for physisorption), are cheap compared metal hydrides, abundant nearly everywhere, most importantly, increase safety existing solutions. Therefore, great variety theoretical studies were employed study After benchmark different van-der-Waals corrections...
Stability of hydrogen clusters at crystallographic defects in Ni has been recently reported a number density functional theory investigations 0 K. It suggested that atoms...
Barium titanate (BT) based materials are at the forefront of being searched as possible candidates for replacement lead-based compositions in applications ranging from piezoelectrics to energy storage devices. Computational methods very promising increase efficiency discovery, provided that finite temperature properties can be realistically computed using, example, molecular dynamics (MD). In this work, we present a systematic quality MD simulations via an alternative way calculate...
Ferroelectric materials can exhibit metastable phases when exposed to THz pulses, characterized by a polarization integration capability related the amplitude and frequency of pulses. These so-called ``hidden'' enable gradual switching that be utilized in artificial synapses for nonconventional (neuromorphic) computing machines. In this work, we employ large-scale molecular-dynamics simulation based on an effective Hamiltonian approach, report discovery hidden Zr- Nb-doped barium titanate...
Segregation is a crucial phenomenon, which has to be considered in functional material design. processes perovskite oxides have been the subject of ongoing scientific interest, since they can lead modification properties and loss functionality. Many studies oxide thin films focused on segregation toward surface using variety surface-sensitive analysis techniques. In contrast, here we report Ca an in-plane compressively strained heterostructure interface Ca- Mn-codoped bismuth ferrite film....
We present a first-principles study of pressure- and temperature-dependent diffusion barriers coefficients for vacancy-mediated interstitial V impurity Ti self-diffusion in TiN. The thus obtained were fitted with an Arrhenius-type relation yielding pre-exponential activation energies. Our results suggest that (i) diffuses faster than Ti, (ii) mechanism is dominating over the one, (iii) impact pressure much weaker temperature. • TiN knowledge-based design novel tribological coatings Pressure...