TY - JOUR AU - Zhang, X. AU - Turiansky, M.E. AU - Razinkovas, L. AU - Maciaszek, M. AU - Broqvist, P. AU - Yan, Q. AU - Lyons, J.L. AU - Dreyer, C.E. AU - Wickramaratne, D. AU - Gali, Ádám AU - Pasquarello, A. AU - Van de Walle, C.G. TI - First-principles calculations of defects and electron-phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes JF - JOURNAL OF APPLIED PHYSICS J2 - J APPL PHYS VL - 135 PY - 2024 IS - 15 PG - 9 SN - 0021-8979 DO - 10.1063/5.0205525 UR - https://m2.mtmt.hu/api/publication/34832941 ID - 34832941 N1 - Export Date: 6 May 2024 CODEN: JAPIA AB - First-principles calculations of defects and electron-phonon interactions play a critical role in the design and optimization of materials for electronic and optoelectronic devices. The late Audrius Alkauskas made seminal contributions to developing rigorous first-principles methodologies for the computation of defects and electron-phonon interactions, especially in the context of understanding the fundamental mechanisms of carrier recombination in semiconductors. Alkauskas was also a pioneer in the field of quantum defects, helping to build a first-principles understanding of the prototype nitrogen-vacancy center in diamond, as well as identifying novel defects. Here, we describe the important contributions made by Alkauskas and his collaborators and outline fruitful research directions that Alkauskas would have been keen to pursue. Audrius Alkauskas’ scientific achievements and insights highlighted in this article will inspire and guide future developments and advances in the field. © 2024 Author(s). LA - English DB - MTMT ER - TY - JOUR AU - Itatani, Masaki AU - Onishi, Yuhei AU - Suematsu, Nobuhiko J. AU - Lagzi, István László TI - Periodic Precipitation in a Confined Liquid Layer JF - JOURNAL OF PHYSICAL CHEMISTRY LETTERS J2 - J PHYS CHEM LETT VL - 15 PY - 2024 SP - 4948 EP - 4957 PG - 10 SN - 1948-7185 DO - 10.1021/acs.jpclett.4c00832 UR - https://m2.mtmt.hu/api/publication/34830134 ID - 34830134 LA - English DB - MTMT ER - TY - JOUR AU - Tóth, Boglárka AU - Farkas, Dániel Gergely AU - Amelin, K. AU - Rõõm, T. AU - Nagel, U. AU - Udvardi, László AU - Szunyogh, László AU - Rózsa, Levente AU - Ito, T. AU - Bordács, Sándor TI - Terahertz spin-wave excitations in the transverse conical phase of BiFeO3 JF - PHYSICAL REVIEW B J2 - PHYS REV B VL - 109 PY - 2024 IS - 14 PG - 10 SN - 2469-9950 DO - 10.1103/PhysRevB.109.144424 UR - https://m2.mtmt.hu/api/publication/34823661 ID - 34823661 LA - English DB - MTMT ER - TY - JOUR AU - Møller, Frederik AU - Nagy, Botond AU - Kormos, Márton AU - Takács, Gábor TI - Dynamical separation of charge and energy transport in one-dimensional Mott insulators JF - PHYSICAL REVIEW B J2 - PHYS REV B VL - 109 PY - 2024 IS - 16 SN - 2469-9950 DO - 10.1103/PhysRevB.109.L161112 UR - https://m2.mtmt.hu/api/publication/34818513 ID - 34818513 N1 - Export Date: 3 May 2024 AB - One-dimensional Mott insulators can be described using the sine-Gordon model, an integrable quantum field theory that provides the low-energy effective description of several one-dimensional gapped condensed matter systems, including recent realizations with trapped ultracold atoms. Employing the theory of generalized hydrodynamics, we demonstrate that this model exhibits separation of the transport of topological charge vs energy. Analysis of the quasiparticle dynamics reveals that the mechanism behind the separation is the reflective scattering between topologically charged kinks/antikinks. The effect of these scattering events is most pronounced at strong coupling and low temperatures, where the distribution of quasiparticles is narrow compared to the reflective scattering amplitude. This effect results in a distinctively shaped “arrowhead” light cone for the topological charge. LA - English DB - MTMT ER - TY - JOUR AU - Vajtai, Lili AU - Nemes, Norbert Marcel AU - Morales, Maria del Puerto AU - Molnár, Kolos AU - Pinke, Balazs Gabor AU - Simon, Ferenc TI - Incidence of the Brownian Relaxation Process on the Magnetic Properties of Ferrofluids JF - NANOMATERIALS J2 - NANOMATERIALS-BASEL VL - 14 PY - 2024 IS - 7 PG - 15 SN - 2079-4991 DO - 10.3390/nano14070634 UR - https://m2.mtmt.hu/api/publication/34801218 ID - 34801218 N1 - Department of Physics, Institute of Physics, HUN-REN-BME Condensed Matter Research Group, Budapest University of Technology and Economics, Műegyetem rkp. 3., Budapest, H-1111, Hungary Departamento de Física de Materiales, Universidad Complutense de Madrid, Madrid, 28040, Spain Department of Nanoscience and Nanotechnology, Instituto de Ciencia de Materiales de Madrid (ICMM-CSIC), Madrid, 28049, Spain Department of Polymer Engineering, Faculty of Mechanical Engineering, Budapest University of Technology and Economics, Műegyetem rkp. 3., Budapest, H-1111, Hungary HUN–REN–BME Research Group for Composite Science and Technology, Műegyetem rkp. 3., Budapest, H-1111, Hungary MTA-BME Lendület Sustainable Polymers Research Group, Műegyetem rkp. 3., Budapest, H-1111, Hungary Institute for Solid State Physics and Optics, HUN-REN Wigner Research Centre for Physics, P.O. Box 49, Budapest, H-1525, Hungary Export Date: 22 April 2024 Correspondence Address: Nemes, N.M.; Departamento de Física de Materiales, Spain; email: nmnemes@ucm.es AB - Ferrofluids containing magnetic nanoparticles represent a special class of magnetic materials due to the added freedom of particle tumbling in the fluids. We studied this process, known as Brownian relaxation, and its effect on the magnetic properties of ferrofluids with controlled magnetite nanoparticle sizes. For small nanoparticles (below 10 nm diameter), the Neel process is expected to dominate the magnetic response, whereas for larger particles, Brownian relaxation becomes important. Temperature- and magnetic-field-dependent magnetization studies, differential scanning calorimetry, and AC susceptibility measurements were carried out for 6 and 13.5 nm diameter magnetite nanoparticles suspended in water. We identify clear fingerprints of Brownian relaxation for the sample of large-diameter nanoparticles as both magnetic and thermal hysteresis develop at the water freezing temperature, whereas the samples of small-diameter nanoparticles remain hysteresis-free down to the magnetic blocking temperature. This is supported by the temperature-dependent AC susceptibility measurements: above 273 K, the data show a low-frequency Debye peak, which is characteristic of Brownian relaxation. This peak vanishes below 273 K. LA - English DB - MTMT ER - TY - JOUR AU - Eskandari, Somayeh AU - Koltai, János AU - László, István AU - Kürti, Jenő TI - Molecular Dynamics Study of Nanoribbon Formation by Encapsulating Cyclic Hydrocarbon Molecules inside Single-Walled Carbon Nanotube JF - NANOMATERIALS J2 - NANOMATERIALS-BASEL VL - 14 PY - 2024 IS - 7 PG - 19 SN - 2079-4991 DO - 10.3390/nano14070627 UR - https://m2.mtmt.hu/api/publication/34777533 ID - 34777533 N1 - Department of Biological Physics, Eötvös University, Budapest, 1117, Hungary Department of Theoretical Physics, Budapest University of Technology and Economics, Budapest, 1111, Hungary Export Date: 18 April 2024 Correspondence Address: Kürti, J.; Department of Biological Physics, Hungary; email: jeno.kurti@ttk.elte.hu AB - Carbon nanotubes filled with organic molecules can serve as chemical nanoreactors. Recent experimental results show that, by introducing cyclic hydrocarbon molecules inside carbon nanotubes, they can be transformed into nanoribbons or inner tubes, depending on the experimental conditions. In this paper, we present our results obtained as a continuation of our previous molecular dynamics simulation work. In our previous work, the initial geometry consisted of independent carbon atoms. Now, as an initial condition, we have placed different molecules inside a carbon nanotube (18,0): C5H5 (fragment of ferrocene), C5, C5+H2; C6H6 (benzene), C6, C6+H2; C20H12 (perylene); and C24H12 (coronene). The simulations were performed using the REBO-II potential of the LAMMPS software package, supplemented with a Lennard-Jones potential between the nanotube wall atoms and the inner atoms. The simulation proved difficult due to the slow dynamics of the H abstraction. However, with a slight modification of the parameterization, it was possible to model the formation of carbon nanoribbons inside the carbon nanotube. LA - English DB - MTMT ER - TY - JOUR AU - Klátyik, Szandra AU - Takács, Eszter AU - Barócsi, Attila AU - Lenk, Sándor AU - Kocsányi, László AU - Darvas, Béla AU - Székács, András TI - Hormesis, the Individual and Combined Phytotoxicity of the Components of Glyphosate-Based Formulations on Algal Growth and Photosynthetic Activity JF - TOXICS J2 - TOXICS VL - 12 PY - 2024 IS - 4 SP - 257 SN - 2305-6304 DO - 10.3390/toxics12040257 UR - https://m2.mtmt.hu/api/publication/34764981 ID - 34764981 AB - The occurrence of the market-leading glyphosate active ingredient in surface waters is a globally observed phenomenon. Although co-formulants in pesticide formulations were considered inactive components from the aspects of the required main biological effect of the pesticide, several studies have proven the high individual toxicity of formulating agents, as well as the enhanced combined toxicity of the active ingredients and other components. Since the majority of active ingredients are present in the form of chemical mixtures in our environment, the possible combined toxicity between active ingredients and co-formulants is particularly important. To assess the individual and combined phytotoxicity of the components, glyphosate was tested in the form of pure active ingredient (glyphosate isopropylammonium salt) and herbicide formulations (Roundup Classic and Medallon Premium) formulated with a mixture of polyethoxylated tallow amines (POEA) or alkyl polyglucosides (APG), respectively. The order of acute toxicity was as follows for Roundup Classic: glyphosate < herbicide formulation < POEA. However, the following order was demonstrated for Medallon Premium: herbicide formulation < glyphosate < APG. Increased photosynthetic activity was detected after the exposure to the formulation (1.5–5.8 mg glyphosate/L and 0.5–2.2 mg POEA/L) and its components individually (glyphosate: 13–27.2 mg/L, POEA: 0.6–4.8 mg/L), which indicates hormetic effects. However, decreased photosynthetic activity was detected at higher concentrations of POEA (19.2 mg/L) and Roundup Classic (11.6–50.6 mg glyphosate/L). Differences were demonstrated in the sensitivity of the selected algae species and, in addition to the individual and combined toxicity of the components presented in the glyphosate-based herbicides. Both of the observed inhibitory and stimulating effects can adversely affect the aquatic ecosystems and water quality of surface waters. LA - English DB - MTMT ER - TY - JOUR AU - Rodgers, L.V.H. AU - Nguyen, S.T. AU - Cox, J.H. AU - Zervas, K. AU - Yuan, Z. AU - Sangtawesin, S. AU - Stacey, A. AU - Jaye, C. AU - Weiland, C. AU - Pershin, Anton AU - Gali, Ádám AU - Thomsen, L. AU - Meynell, S.A. AU - Hughes, L.B. AU - Jayich, A.C.B. AU - Gui, X. AU - Cava, R.J. AU - Knowles, R.R. AU - de, Leon N.P. TI - Diamond surface functionalization via visible light-driven C-H activation for nanoscale quantum sensing JF - PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA J2 - P NATL ACAD SCI USA VL - 121 PY - 2024 IS - 11 PG - 62 SN - 0027-8424 DO - 10.1073/pnas.2316032121 UR - https://m2.mtmt.hu/api/publication/34749980 ID - 34749980 LA - English DB - MTMT ER - TY - JOUR AU - Boross, P. AU - Pályi, András TI - Braiding-based quantum control of a Majorana qubit built from quantum dots JF - PHYSICAL REVIEW B J2 - PHYS REV B VL - 109 PY - 2024 IS - 12 SN - 2469-9950 DO - 10.1103/PhysRevB.109.125410 UR - https://m2.mtmt.hu/api/publication/34749664 ID - 34749664 N1 - Department of Theoretical Physics, Institute of Physics, Budapest University of Technology and Economics, Muegyetem rkp. 3, Budapest, H-1111, Hungary Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, P.O. Box 49, Budapest, H-1525, Hungary MTA-BME Quantum Dynamics and Correlations Research Group, Muegyetem rkp. 3, Budapest, H-1111, Hungary Export Date: 21 March 2024; Cited By: 0 LA - English DB - MTMT ER - TY - JOUR AU - Nagyfalusi, Balázs AU - Szunyogh, László AU - Palotás, Krisztián TI - Real-space nonlocal Gilbert damping from exchange torque correlation applied to bulk ferromagnets and their surfaces JF - PHYSICAL REVIEW B J2 - PHYS REV B VL - 109 PY - 2024 IS - 9 PG - 8 SN - 2469-9950 DO - 10.1103/PhysRevB.109.094417 UR - https://m2.mtmt.hu/api/publication/34749016 ID - 34749016 LA - English DB - MTMT ER -