Article
Chemistry, Physical
H. Levamaki, F. Tasnadi, D. G. Sangiovanni, L. J. S. Johnson, R. Armiento, I. A. Abrikosov
Summary: This study develops a highly automated workflow for building a database of hard-coating materials and utilizes data-driven techniques and machine learning models. By using a high-throughput toolkit, important parameters of hard-coating materials are provided, and the application of machine learning in database design is explored.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Dominique Laniel, Florian Trybel, Adrien Neri, Yuqing Yin, Andrey Aslandukov, Timofey Fedotenko, Saiana Khandarkhaeva, Ferenc Tasnadi, Stella Chariton, Carlotta Giacobbe, Eleanor Lawrence Bright, Michael Hanfland, Vitali Prakapenka, Wolfgang Schnick, Igor A. Abrikosov, Leonid Dubrovinsky, Natalia Dubrovinskaia
Summary: Non-metal nitrides are a promising field in chemistry, and the study discovers new compounds with outstanding material properties. The research explores the structure and properties of these compounds through high-pressure synthesis and characterization.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Physical
Bin Zhang, Johan Klarbring, Fuxiang Ji, Sergei Simak, Igor A. Abrikosov, Feng Gao, Galyna Yu Rudko, Weimin M. Chen, Irina A. Buyanova
Summary: Phonon-phonon and electron/exciton-phonon coupling are found to play a vital role in the thermal, electronic, and optical properties of metal halide perovskites. Our study focuses on the evaluation of phonon anharmonicity and coupling between electronic and vibrational excitations in the novel material, Cs2NaFeCl6, through Raman measurements and theoretical calculations. The results highlight the significance of phonon-phonon and electron-phonon interactions in the electronic properties of Cs2NaFeCl6.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
Henrik Levaemaeki, Florian Bock, Davide G. Sangiovanni, Lars J. S. Johnson, Ferenc Tasnadi, Rickard Armiento, Igor A. Abrikosov
Summary: Data-driven approaches are valuable for modern science and are being utilized in industrial R&D. This paper introduces the HADB database, which contains properties of chemically disordered hard-coating alloys. The technical implementations of the database infrastructure, including browse, query, retrieval, and API access through the OPTIMADE API, are presented to make the data findable, accessible, interoperable, and reusable (FAIR). Finally, the usefulness of the database is demonstrated by training a graph-based machine learning model to predict elastic properties of hard-coating alloys, with an average error of less than 6 GPa for out-of-sample alloys.
Article
Multidisciplinary Sciences
Dominique Laniel, Florian Trybel, Bjoern Winkler, Florian Knoop, Timofey Fedotenko, Saiana Khandarkhaeva, Alena Aslandukova, Thomas Meier, Stella Chariton, Konstantin Glazyrin, Victor Milman, Vitali Prakapenka, Igor A. Abrikosov, Leonid Dubrovinsky, Natalia Dubrovinskaia
Summary: This study presents the chemical and structural diversity of lanthanum hydrides synthesized under high pressure, providing clues for the search of other hydrides and high-temperature superconductors. However, assessing potentially superconducting phases and the nature of electronic transitions remains a challenge.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Dominique Laniel, Florian Trybel, Yuqing Yin, Timofey Fedotenko, Saiana Khandarkhaeva, Andrey Aslandukov, Georgios Aprilis, Alexei I. Abrikosov, Talha Bin Masood, Carlotta Giacobbe, Eleanor Lawrence Bright, Konstantin Glazyrin, Michael Hanfland, Jonathan Wright, Ingrid Hotz, Igor A. Abrikosov, Leonid Dubrovinsky, Natalia Dubrovinskaia
Summary: The recent high-pressure synthesis of pentazolate and the stabilization of the aromatic [N-5](-) anion at atmospheric pressure have significantly impacted nitrogen chemistry. The synthesis of the aromatic hexazine anion [N-6](4-) is presented in this study, achieved through the reaction of nitrogen and KN3 under high pressure and high temperature conditions. The complex structure of K9N56, consisting of 520 atoms per unit cell, was determined using synchrotron single-crystal X-ray diffraction and validated by density functional theory calculations. The observed hexazine anion [N-6](4-) was found to be planar and potentially aromatic.
Article
Nanoscience & Nanotechnology
J. Salamania, K. M. Calamba Kwick, D. G. Sangiovanni, F. Tasnadi, I. A. Abrikosov, L. Rogstrom, L. J. S. Johnson, M. Oden
Summary: The defect structures forming during high-temperature decomposition of Ti1-xAlxNy films were investigated through high-resolution scanning transmission electron microscopy. Two types of dislocations, misfit edge dislocations and a/6(112){111} partial dislocations, were found at the interface between TiN-rich and AlN-rich domains. The stacking fault energy associated with the partial dislocations decreases with increasing Al content, facilitating the phase transition of AlN-rich domains. Additionally, intersections of stacking faults were observed at the interface after annealing to 1100 degrees C, contributing to the hardening in Ti1-xAlxNy.
SCRIPTA MATERIALIA
(2023)
Article
Physics, Applied
Oscar Bulancea-Lindvall, Matthew T. Eiles, Nguyen Tien Son, Igor A. Abrikosov, Viktor Ivady
Summary: Paramagnetic defects and nuclear spins are the main causes of decoherence and spin relaxation in solid-state qubits. It is believed that depleting nuclear spins can enhance coherence time, but our study shows that excessive isotope purification can have a negative effect on qubits, especially for half-spin systems.
PHYSICAL REVIEW APPLIED
(2023)
Article
Materials Science, Multidisciplinary
Johan Klarbring, Utkarsh Singh, Sergei I. Simak, Igor A. Abrikosov
Summary: A family of magnetic halide double perovskites (HDPs) with potential applications in spintronics has been studied using advanced DFT-based methods. The effect of different parameters on the electronic and structural properties of Cs2AgFeCl6 and Cs2NaFeCl6 has been investigated. The results show that Cs2AgFeCl6 undergoes significant renormalization of its electronic band structure due to disordered magnetism.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Smita G. Rao, Boburjon Mukhamedov, Gyula Nagy, Eric N. Tseng, Rui Shu, Robert Boyd, Daniel Primetzhofer, Per O. A. Persson, Bjorn Alling, Igor A. Abrikosov, Arnaud le Febvrier, Per Eklund
Summary: This study investigates the effect of nitrogen content on phase formation in CrFeCoNi thin films using theoretical and experimental methods. The results show that when the nitrogen content is x<=0.22, the film stabilizes in a face-centered cubic structure, while for x>0.33, it stabilizes in a NaCl B1 structure. However, when the nitrogen content is an intermediate value of x=0.22, phase segregation occurs in the film grown at higher temperatures. These findings are important for understanding the phase formation mechanisms in multicomponent ceramics and for correlating mechanical properties with crystal structure in films.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Davide G. Sangiovanni, Antoine Kraych, Matous Mrovec, Janella Salamania, Magnus Oden, Ferenc Tasnadi, Igor A. Abrikosov
Summary: Understanding the competition between brittleness and plasticity in refractory ceramics is important for designing hard materials with enhanced fracture resistance. This study investigates the mechanisms responsible for brittleness and slip-induced plasticity in Ti-N systems through atomistic investigations and simulations. The results show that slip plasticity can be promoted by a reduced sharpness of the crack and/or the presence of anion vacancies. The study also suggests using the ideal tensile/shear strength ratio as a descriptor for ranking the ability of ceramics to blunt cracks via dislocation-mediated plasticity at finite temperatures.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Amanda Ehn, Bjoern Alling, Igor A. Abrikosov
Summary: The Fe0.64Ni0.36 alloy exhibits a low thermal expansion at ambient conditions, known as the invar effect. Applying pressure to other FexNi1-x alloys can induce low thermal expansion, even for Ni-rich compositions, which is called the pressure induced invar effect. In this study, we investigate the pressure induced invar effect for FexNi1-x alloys with x = 0.64, 0.50, 0.25 using supercell calculations and considering noncollinear magnetic states. We observe anomalies in the equation of states for all three compositions, which coincide with magnetic transitions from a ferromagnetic state to a complex magnetic state.
Article
Nanoscience & Nanotechnology
Joel Davidsson, Rohit Babar, Danial Shafizadeh, Ivan G. Ivanov, Viktor Ivady, Rickard Armiento, Igor A. Abrikosov
Summary: In this study, a defect database generated by automatic defect analysis and qualification (ADAQ) workflows is used to identify and analyze defects in 4H-SiC that contribute to previously unidentified magneto-optical signals. A carbon anti-site structure near the silicon vacancy is identified as the cause of these signals, and its energetic boundness is determined. Computational and experimental results show good agreement, demonstrating the effectiveness of using a high-throughput database for defect search in quantum applications.
Article
Materials Science, Multidisciplinary
Alexander N. Rudenko, Swagata Acharya, Ferenc Tasnadi, Dimitar Pashov, Alena Ponomareva, Mark van Schilfgaarde, Igor A. Abrikosov, Mikhail Katsnelson
Summary: A systematic study comparing the electronic and optical properties of crystalline black nitrogen (BN) and black phosphorus (BP) reveals significant differences between the two materials. BN has a larger optical gap and shows transparency in the visible spectral region with highly anisotropic optical response. The reduced dielectric screening in BN enhances the effective Coulomb interaction.
Article
Materials Science, Multidisciplinary
H. J. M. Jonsson, M. Ekholm, I Leonov, M. Dahlqvist, J. Rosen, I. A. Abrikosov
Summary: This study theoretically investigates the electronic structure and magnetic properties of the magnetic MAX-phase Mn2GaC. The results show that Mn2GaC exhibits a complex magnetic behavior, with a high sensitivity to the crystal structure and unit-cell volume. The spectral properties indicate the importance of orbital-dependent localization of Mn 3d states in Mn2GaC.
