arXiv subjects

Igor Sokolovic

Publications and source records attributed to Igor Sokolovic.

6 recordsLinked to original sources

arXiv2026

Photoexcited Hole States at the SrTiO3(001) Surface Imaged with Noncontact AFM

The behaviour of excess charges in ionic lattices, such as the formation of polarons and charge trapping at defect sites, influences the physical and chemical properties of materials and translates into applications in electronics, optics, photovoltaics, and catalysis. Here we show that the bulk-terminated SrTiO3(001) surface accumulates photoexcited charges and keeps the associated photovoltage for many days at cryogenic temperatures. A combination of scanning tunneling microscopy, atomic force microscopy (STM/AFM) and Kelvin probe force microscopy (KPFM) was used to measure this photovoltage and to localize the photoexcited charges with atomic precision down to the single-quasiparticle limit. Density functional theory (DFT) shows that holes favor localization at oxygen 2p orbitals adjacent to Sr vacancies, creating long-lived trapped states. The methodology presented here provides guidelines for imaging of charges trapped in the crystal lattice using noncontact AFM.

cond-mat.mtrl-sci↗

arXiv2024

Real and Reciprocal Space Characterization of the 3-Dimensional Charge Density Wave in Quasi-1-Dimensional CuTe

Low-dimensional materials are susceptible to electronic instabilities such as charge density waves (CDWs), originating from a divergence in the Lindhard electron response function, combined with a finite electron-phonon coupling strength. In this report, we present a detailed characterisation of the CDW in the quasi-one-dimensional material CuTe, including (1) direct visualization of lattice distortion seen with non-contact atomic force microscopy in real space, (2) the out-of-plane momentum dependency of the CDW gap size of the quasi-1-dimensional bands, by angle-resolved photoemission spectroscopy, (3) coherent dynamics of a photoexcited phonon mode seen by time- and angle-resolved photoemission spectroscopy, with frequency and wavevector q_CDW corresponding to the soft phonon modes predicted by theory. Furthermore, we find that the CDW gap closes through a transient band renormalisation. We thus confirm that, despite the quasi-1D characteristics of CuTe, it hosts inherently 3-dimensional CDWs.

cond-mat.str-el↗

arXiv2024

Machine Learning Based Prediction of Polaron-Vacancy Patterns on the TiO$_2$(110) Surface

The multifaceted physics of oxides is shaped by their composition and the presence of defects, which are often accompanied by the formation of polarons. The simultaneous presence of polarons and defects, and their complex interactions, pose challenges for first-principles simulations and experimental techniques. In this study, we leverage machine learning and a first-principles database to analyze the distribution of surface oxygen vacancies (V$_{\rm O}$) and induced small polarons on rutile TiO$_2$(110), effectively disentangling the interactions between polarons and defects. By combining neural-network supervised learning and simulated annealing, we elucidate the inhomogeneous V$_{\rm O}$ distribution observed in scanning probe microscopy (SPM). Our innovative approach allows us to understand and predict defective surface patterns at previously inaccessible length scales, identifying the specific role of individual types of defects. Specifically, surface-polaron-stabilizing V$_{\rm O}$-configurations are identified, which could have consequences for surface reactivity.

cond-mat.mtrl-sci↗

arXiv2023

Real-space investigation of polarons in hematite Fe2O3

In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behaviour. The resulting polarons play a central role in many materials properties including electrical transport, optical properties, surface reactivity and magnetoresistance, and polaron properties are typically investigated indirectly through such macroscopic characteristics. Here, noncontact atomic force microscopy (nc-AFM) is used to directly image polarons in Fe2O3 at the single quasiparticle limit. A combination of Kelvin probe force microscopy (KPFM) and kinetic Monte Carlo (KMC) simulations shows that Ti doping dramatically enhances the mobility of electron polarons, and density functional theory (DFT) calculations indicate that a metallic transition state is responsible for the enhancement. In contrast, hole polarons are significantly less mobile and their hopping is hampered further by the introduction of trapping centres.

cond-mat.mtrl-sci↗

arXiv2019

Defect chemistry of Eu dopants in NaI scintillators studied by atomically resolved force microscopy

Activator impurities and their distribution in the host lattice play a key role in scintillation phenomena. Here a combination of cross-sectional noncontact atomic force microscopy (nc-AFM), X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) was used to study the distribution of Eu2+ dopants in a NaI scintillator activated by 3% of EuI2. Two types of precipitate structures were found. First, needle-shaped EuI2 precipitates with a layered structure are likely responsible for scattering the scintillation light. In transparent crystals with good scintillation properties, precipitates with a cubic crystal structure and a size below 4 nm were found. A surprisingly low concentration of point defects was detected in all of the investigated samples. Upon annealing, Eu segregates towards the surface, which results in the formation of an ordered hexagonal overlayer with the EuI2 composition and a pronounced, unidirectional moire pattern.

cond-mat.mtrl-sci↗

arXiv2018

Incipient ferroelectricity: A route towards bulk-terminated SrTiO3

Perovskite oxides attract increasing attention due to their broad potential in many applications. Understanding their surfaces is challenging, though, because the ternary composition of the bulk allows for multiple stable surface terminations. We demonstrate a simple procedure for preparing the bulk-terminated (001) surface of SrTiO3, a prototypical cubic perovskite. Controlled application of strain on a SrTiO3 single crystal results in a flat cleavage with micrometer-size domains of SrO and TiO2. Distribution of these two terminations is dictated by ferroelectric domains induced by strain during the cleavage process. Atomically-resolved scanning tunneling microscopy/atomic force microscopy (STM/AFM) measurements reveal the presence of point defects in a well-defined concentration of (14+-2)%; Sr vacancies form at the SrO termination and complementary Sr adatoms appear at the TiO2 termination. These intrinsic defects are induced by the interplay between ferroelectricity, surface polarity, and surface charge.

cond-mat.mtrl-sci↗