Maxim N. Popov
Current Organizations / Institutes
The organizations/institutes from the scholar's latest article
Maxim N. Popov has a total of 89 co-authors. Here are the top co-authors by number of shared publications:
- Jürgen Spitaler
Materials Center Leoben Forschung GmbH (MCL), Roseggerstraße 12, A-8700 Leoben, Austria
9 shared publications - Marco Deluca
Silicon Austria Labs GmbH, Graz, Austria
5 shared publications - Anton Bochkarev
Ruhr-Universität Bochum
4 shared publications Jürgen Spitaler
Materials Center Leoben Forschung GmbH, Leoben, Austria
4 shared publications- Vsevolod I. Razumovskiy
Materials Center Leoben Forschung GmbH
4 shared publications A. A. Kuzubov
Siberian Federal University
3 shared publications
Latest Publications
- Open Access
- 16 February 2026
- Published by Elsevier in Acta Materialia
- Vol. 308
Strengthening and deformation mechanisms of oxygen-modified nanocrystalline Cu
- 16 February 2026
- Published by Elsevier in Acta Materialia
- Vol. 308
Open AccessStrengthening and deformation mechanisms of oxygen-modified nanocrystalline Cu
- 10 October 2025
- Published by American Physical Society (APS) in Physical Review Materials
- Vol. 9 (10)
Efficient local atomic cluster expansion for close to equilibrium- 10 October 2025
- Published by American Physical Society (APS) in Physical Review Materials
- Vol. 9 (10)
Efficient local atomic cluster expansion for close to equilibrium- Open Access
Structural Characterization of La0.6Sr0.4CoO3−δ Thin Films Grown on (100)-, (110)-, and (111)-Oriented La0.95Sr0.05Ga0.95Mg0.05O3−δ
In this study, a detailed structural characterization of epitaxial (LSC) films grown in (100), (110), and (111) orientations was conducted. LSC is a model air electrode material in solid oxide fuel and electrolysis cells and understanding the correlation of bulk structure and catalytic activity is essential for the design of future electrode materials. Thin films were grown on single crystals of the perovskite material cut in three different directions. This enabled an examination of structural details at the atomic scale for a realistic material combination in solid oxide cells. The investigation involved the application of atomic force microscopy, X-ray diffraction, and high-resolution transmission electron microscopy to explore the distinct properties of these thin films. Interestingly, ordering phenomena in both cationic as well as anionic sublattices were found, despite the fact that the thin films were never at higher temperatures than 600 °C. Cationic ordering was found in spherical precipitates, whereas the ordering of oxygen vacancies led to the partial transition to brownmillerite in all three orientations. Our results indicate a very high oxygen vacancy concentration in all three thin films. Lattice strains in-plane and out-of-plane was measured, and its implications for the structural modifications are discussed.Open AccessStructural Characterization of La0.6Sr0.4CoO3−δ Thin Films Grown on (100)-, (110)-, and (111)-Oriented La0.95Sr0.05Ga0.95Mg0.05O3−δ
In this study, a detailed structural characterization of epitaxial (LSC) films grown in (100), (110), and (111) orientations was conducted. LSC is a model air electrode material in solid oxide fuel and electrolysis cells and understanding the correlation of bulk structure and catalytic activity is essential for the design of future electrode materials. Thin films were grown on single crystals of the perovskite material cut in three different directions. This enabled an examination of structural details at the atomic scale for a realistic material combination in solid oxide cells. The investigation involved the application of atomic force microscopy, X-ray diffraction, and high-resolution transmission electron microscopy to explore the distinct properties of these thin films. Interestingly, ordering phenomena in both cationic as well as anionic sublattices were found, despite the fact that the thin films were never at higher temperatures than 600 °C. Cationic ordering was found in spherical precipitates, whereas the ordering of oxygen vacancies led to the partial transition to brownmillerite in all three orientations. Our results indicate a very high oxygen vacancy concentration in all three thin films. Lattice strains in-plane and out-of-plane was measured, and its implications for the structural modifications are discussed. - Top Cited PapersOpen Access
- 9 October 2023
- Published by Springer Nature in Communications Materials
- Vol. 4 (1) , 1-15
Advantages and developments of Raman spectroscopy for electroceramics
Despite being applied with success in many fields of materials science, Raman spectroscopy is not yet determinant in the study of electroceramics. Recent experimental and theoretical developments, however, should increase the popularity of Raman spectroscopy in this class of materials. In this review, we outline the fields of application of Raman spectroscopy and microscopy in various electroceramic systems, defining current key bottlenecks and explaining promising recent developments. We focus our attention on recent experimental developments, including coupling Raman spectroscopy with other methodologies and modelling approaches involving both the model-based data interpretation and the ab initio calculation of realistic Raman spectra.
- 9 October 2023
- Published by Springer Nature in Communications Materials
- Vol. 4 (1) , 1-15
Top Cited PapersOpen AccessAdvantages and developments of Raman spectroscopy for electroceramics
Despite being applied with success in many fields of materials science, Raman spectroscopy is not yet determinant in the study of electroceramics. Recent experimental and theoretical developments, however, should increase the popularity of Raman spectroscopy in this class of materials. In this review, we outline the fields of application of Raman spectroscopy and microscopy in various electroceramic systems, defining current key bottlenecks and explaining promising recent developments. We focus our attention on recent experimental developments, including coupling Raman spectroscopy with other methodologies and modelling approaches involving both the model-based data interpretation and the ab initio calculation of realistic Raman spectra.
- 12 May 2023
- Published by American Physical Society (APS) in Physical Review B
- Vol. 107 (18) , 184307
Hidden phases in homovalent and heterovalent substitutedFerroelectric materials can exhibit metastable phases when exposed to THz pulses, characterized by a polarization integration capability related to the amplitude and frequency of the pulses. These so-called “hidden” phases enable gradual switching of polarization that can 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, and we report on the discovery of hidden phases in Zr- and Nb-doped barium titanate (). We investigate the formation and the stability of those phases at different stimuli and temperatures (20 and 200 K). Our results shed light on the compositional dependence of the properties of these phases, demonstrating the potential of lead-free relaxor ferroelectrics for near-room-temperature neuromorphic computing.- 12 May 2023
- Published by American Physical Society (APS) in Physical Review B
- Vol. 107 (18) , 184307
Hidden phases in homovalent and heterovalent substitutedFerroelectric materials can exhibit metastable phases when exposed to THz pulses, characterized by a polarization integration capability related to the amplitude and frequency of the pulses. These so-called “hidden” phases enable gradual switching of polarization that can 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, and we report on the discovery of hidden phases in Zr- and Nb-doped barium titanate (). We investigate the formation and the stability of those phases at different stimuli and temperatures (20 and 200 K). Our results shed light on the compositional dependence of the properties of these phases, demonstrating the potential of lead-free relaxor ferroelectrics for near-room-temperature neuromorphic computing.- 23 December 2022
- Published by American Physical Society (APS) in Physical Review B
- Vol. 106 (22) , 224109
Finite-temperature investigation of homovalent and heterovalent substituted from first principlesBarium titanate (BT) solid solutions are used in a wide range of applications such as piezoelectric actuators and high-performance energy storage devices. The key to achieve and tune desired macroscopic properties is the chemical modification, which is done by substituting Ba or Ti with other homovalent or heterovalent cations. This work uses large-scale molecular dynamics simulations based on an effective Hamiltonian approach to calculate the macroscopic properties of BT solid solutions from first principles, thereby offering a framework for the prediction of properties prior to materials synthesis. To this end, we elaborate on the theoretical description of substitution in effective Hamiltonians as well as their parametrization by density functional theory calculations for two model systems: homovalent substituted (BZT) and heterovalent substituted (BNT). The effective Hamiltonian for BZT obtained in this work is first used for benchmarking against other models and experimental data on the phase diagrams and dielectric properties. Subsequently, the effective Hamiltonian is further extended and used to parametrize BNT and compare the model's predictions to the available experimental data. The parameter sets obtained in this work can be used for future studies and provide deep insight into the subject of relaxor ferroelectrics.- 23 December 2022
- Published by American Physical Society (APS) in Physical Review B
- Vol. 106 (22) , 224109
Finite-temperature investigation of homovalent and heterovalent substituted from first principlesBarium titanate (BT) solid solutions are used in a wide range of applications such as piezoelectric actuators and high-performance energy storage devices. The key to achieve and tune desired macroscopic properties is the chemical modification, which is done by substituting Ba or Ti with other homovalent or heterovalent cations. This work uses large-scale molecular dynamics simulations based on an effective Hamiltonian approach to calculate the macroscopic properties of BT solid solutions from first principles, thereby offering a framework for the prediction of properties prior to materials synthesis. To this end, we elaborate on the theoretical description of substitution in effective Hamiltonians as well as their parametrization by density functional theory calculations for two model systems: homovalent substituted (BZT) and heterovalent substituted (BNT). The effective Hamiltonian for BZT obtained in this work is first used for benchmarking against other models and experimental data on the phase diagrams and dielectric properties. Subsequently, the effective Hamiltonian is further extended and used to parametrize BNT and compare the model's predictions to the available experimental data. The parameter sets obtained in this work can be used for future studies and provide deep insight into the subject of relaxor ferroelectrics.- 15 September 2022
- Published by Royal Society of Chemistry (RSC) in CrystEngComm
- Vol. 24 (39) , 6891-6901
Crystal habit analysis of LiFePO 4 microparticles by AFM and first-principles calculations
The influence of surfactant type and concentration on the crystal habit of LiFePO 4 particles during hydrothermal synthesis.
- 15 September 2022
- Published by Royal Society of Chemistry (RSC) in CrystEngComm
- Vol. 24 (39) , 6891-6901
Crystal habit analysis of LiFePO 4 microparticles by AFM and first-principles calculations
The influence of surfactant type and concentration on the crystal habit of LiFePO 4 particles during hydrothermal synthesis.
- Open Access
- 5 August 2021
- Published by MDPI AG in Electronic Materials
- Vol. 2 (3) , 370-381
Bayesian Optimization of Hubbard U’s for Investigating InGaN Superlattices
In this study, we undertake a Bayesian optimization of the Hubbard U parameters of wurtzite GaN and InN. The optimized Us are then tested within the Hubbard-corrected local density approximation (LDA+U) approach against standard density functional theory, as well as a hybrid functional (HSE06). We present the electronic band structures of wurtzite GaN, InN, and (1:1) InGaN superlattice. In addition, we demonstrate the outstanding performance of the new parametrization, when computing the internal electric-fields in a series of [InN]–[GaN] superlattices (n = 2–5) stacked up along the c-axis.- 5 August 2021
- Published by MDPI AG in Electronic Materials
- Vol. 2 (3) , 370-381
Open AccessBayesian Optimization of Hubbard U’s for Investigating InGaN Superlattices
In this study, we undertake a Bayesian optimization of the Hubbard U parameters of wurtzite GaN and InN. The optimized Us are then tested within the Hubbard-corrected local density approximation (LDA+U) approach against standard density functional theory, as well as a hybrid functional (HSE06). We present the electronic band structures of wurtzite GaN, InN, and (1:1) InGaN superlattice. In addition, we demonstrate the outstanding performance of the new parametrization, when computing the internal electric-fields in a series of [InN]–[GaN] superlattices (n = 2–5) stacked up along the c-axis. - Open Access
- 25 December 2020
- Published by MDPI AG in Proceedings
- Vol. 56 (1) , 28
Predicting Dielectric Properties of Doped BaTiO3 Using First-Principles and Monte Carlo Simulations
We investigate the dielectric properties of homovalent (M4+)-doped Ba(Ti1−xMx)O3 compositions using a two-dimensional Ising-like network. The model is mainly based on the interaction of permanent and induced dipoles and allows us to simulate the collective behavior of atoms at finite temperatures. In contrast to previous publications, we also include first-principles calculations to model the local environment and interaction of the B-site atoms. Furthermore, in order to describe the corresponding physics more accurately, we introduce an additional degree of freedom for the polarization direction. Our simulations provide an insight into the formation of polar clusters, the evolution of spontaneous polarization at different concentrations of dopants, and the response to external fields. For the purpose of studying the dielectric properties, the model is used to calculate hysteresis curves and related quantities.
- 25 December 2020
- Published by MDPI AG in Proceedings
- Vol. 56 (1) , 28
Open AccessPredicting Dielectric Properties of Doped BaTiO3 Using First-Principles and Monte Carlo Simulations
We investigate the dielectric properties of homovalent (M4+)-doped Ba(Ti1−xMx)O3 compositions using a two-dimensional Ising-like network. The model is mainly based on the interaction of permanent and induced dipoles and allows us to simulate the collective behavior of atoms at finite temperatures. In contrast to previous publications, we also include first-principles calculations to model the local environment and interaction of the B-site atoms. Furthermore, in order to describe the corresponding physics more accurately, we introduce an additional degree of freedom for the polarization direction. Our simulations provide an insight into the formation of polar clusters, the evolution of spontaneous polarization at different concentrations of dopants, and the response to external fields. For the purpose of studying the dielectric properties, the model is used to calculate hysteresis curves and related quantities.
- Open Access
- 14 August 2020
- Published by Springer Nature in npj Computational Materials
- Vol. 6 (1) , 1-7
Raman spectra of fine-grained materials from first principles
Raman spectroscopy is an advantageous method for studying the local structure of materials, but the interpretation of measured spectra is complicated by the presence of oblique phonons in polycrystals of polar materials. Whilst group theory considerations and standard ab initio calculations are helpful, they are often valid only for single crystals. In this paper, we introduce a method for computing Raman spectra of polycrystalline materials from first principles. We start from the standard approach based on the (Placzek) rotation invariants of the Raman tensors and extend it to include the effect of the coupling between the lattice vibrations and the induced electric field, and the electro-optic contribution, relevant for polar materials like ferroelectrics. As exemplified by applying the method to rhombohedral BaTiO3, AlN, and LiNbO3, such an extension brings the simulated Raman spectrum to a much better correspondence with the experimental one. Additional advantages of the method are that it is general, permits automation, and thus can be used in high-throughput fashion.
- 14 August 2020
- Published by Springer Nature in npj Computational Materials
- Vol. 6 (1) , 1-7
Open AccessRaman spectra of fine-grained materials from first principles
Raman spectroscopy is an advantageous method for studying the local structure of materials, but the interpretation of measured spectra is complicated by the presence of oblique phonons in polycrystals of polar materials. Whilst group theory considerations and standard ab initio calculations are helpful, they are often valid only for single crystals. In this paper, we introduce a method for computing Raman spectra of polycrystalline materials from first principles. We start from the standard approach based on the (Placzek) rotation invariants of the Raman tensors and extend it to include the effect of the coupling between the lattice vibrations and the induced electric field, and the electro-optic contribution, relevant for polar materials like ferroelectrics. As exemplified by applying the method to rhombohedral BaTiO3, AlN, and LiNbO3, such an extension brings the simulated Raman spectrum to a much better correspondence with the experimental one. Additional advantages of the method are that it is general, permits automation, and thus can be used in high-throughput fashion.