Article
Biochemistry & Molecular Biology
Semyon T. Baidak, Alexey V. Lukoyanov
Summary: The electronic and band structures of Gd- and Sb-based intermetallic materials were investigated using theoretical ab initio methods, taking into account the strong electron correlations of Gd-4f electrons. Different electronic properties were found in various compounds, including semimetal, half-metal, semiconductor, and metallic states, as well as topological features. These findings suggest the potential applications of Gd-Sb-based materials in fields such as transport and magnetism.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
S. Mangelsen, P. Zimmer, C. Nather, S. Mankovsky, S. Polesya, H. Ebert, W. Bensch
Summary: The study shows the significant impact of chemical composition on the anomalous Hall effect in antiferromagnetic CoxNbS2, with variations in Co content leading to changes in the magnitude and properties of the AHE. This has implications for research on 3d-metal inserted transition-metal dichalcogenides and the understanding and design of antiferromagnet-based spintronic materials.
Article
Physics, Multidisciplinary
Huiying Liu, Jianzhou Zhao, Yue-Xin Huang, Weikang Wu, Xian-Lei Sheng, Cong Xiao, Shengyuan A. Yang
Summary: The study investigates the intrinsic properties of anomalous Hall effect in magnets, revealing an intrinsic band geometric property associated with Berry-connection polarizability in momentum space. The intrinsic effect dominates in antiferromagnets with PT symmetry, exhibiting sensitive dependence on the Neel vector orientation with a 2 pi periodicity. This offers a new route for electric detection of magnetic order in PT-invariant antiferromagnets.
PHYSICAL REVIEW LETTERS
(2021)
Article
Physics, Multidisciplinary
Moritz Gubler, Marco Krummenacher, Jonas A. Finkler, Jose A. Flores-Livas, Stefan Goedecker
Summary: This paper presents the results of an extensive search for ternary solids containing lutetium, nitrogen, and hydrogen. A novel lutetium hydride structure is found, but it is not a candidate structure for near ambient superconductivity. The results agree closely with previous studies, suggesting the maturity of crystal structure prediction field. It is unlikely that a structure giving rise to the observed superconducting properties exists in this material.
NEW JOURNAL OF PHYSICS
(2023)
Article
Engineering, Electrical & Electronic
Bijun Tang, Xiaowei Wang, Mengjiao Han, Xiaodong Xu, Zhaowei Zhang, Chao Zhu, Xun Cao, Yumeng Yang, Qundong Fu, Jianqun Yang, Xingji Li, Weibo Gao, Jiadong Zhou, Junhao Lin, Zheng Liu
Summary: Cr5Te8 flakes with strong ferromagnetism and unique magnetotransport properties can be grown using chemical vapour deposition.
NATURE ELECTRONICS
(2022)
Article
Physics, Condensed Matter
S. Y. Agustsson, S. Chernov, K. Medjanik, S. Babenkov, O. Fedchenko, D. Vasilyev, C. Schlueter, A. Gloskovskii, Yu Matveyev, K. Kliemt, C. Krellner, J. Demsar, G. Schoenhense, H-J Elmers
Summary: The heavy-fermion behavior in intermetallic compounds is characterized by a quenching of local magnetic moments and a change in the Fermi surface due to interactions between 4f electrons and conduction electrons. As the temperature decreases, the electronic structure transitions from a small to a large Fermi surface.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Materials Science, Multidisciplinary
Chenchao Xu, Chao Cao, Jian-Xin Zhu
Summary: The electronic and magnetic properties of Ce3Pd3Bi4 were investigated using theoretical and computational methods. The study revealed a phase transition from a correlated semimetal to a Kondo insulator under different pressures and temperatures, possibly associated with a quantum critical point.
NPJ QUANTUM MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Kacho Imtiyaz Ali Khan, Ram Singh Yadav, Himanshu Bangar, Akash Kumar, Niru Chowdhury, Prasanta Kumar Muduli, Pranaba Kishor Muduli
Summary: In this study, we investigate the growth of Fe3Sn2 thin films on Si/SiO2 substrates with two different seed layers (Ta and Pt). We find that Pt/Fe3Sn2 thin films form a pure ferromagnetic phase with higher saturation magnetization and exhibit an anomalous Hall coefficient that is two orders of magnitude higher than traditional ferromagnets. These results are important for the development of novel topological spintronic devices.
Article
Materials Science, Multidisciplinary
Jin Zhang, Hao Guo, Anran Chen, Yao Zhou, Jie Yang, Chong Wang, Tao Sun, Yu Yang
Summary: In this study, electronic structures, phonon dispersions, and thermodynamic properties of HfTM (TM = Fe, Ru, Os) compounds were predicted using first-principles calculations. The compounds were found to be thermodynamically stable and exhibit metallic properties. The bulk moduli and thermal expansion coefficients show specific trends with changes in temperature and pressure.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2021)
Article
Chemistry, Physical
Nitul S. Rajput, Hionsuck Baik, Jin-You Lu, Srinivasa Reddy Tamalampudi, Raman Sankar, Amal Al Ghaferi, Matteo Chiesa
Summary: The study reveals the unique complexity of the quasi-periodic structure of SnTiS3 misfit compound using advanced electron microscopy techniques. It provides important insights for designing nanoengineered heterojunction compound devices or for theoretical studies.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Crystallography
Longpeng Zhu, Jiong Wang, Chenchen Dong, Yong Du, Shun-Li Shang, Zi-Kui Liu
Summary: The influence of N atoms ordering in Ta2N compounds on their properties was investigated using first-principles calculations. Ta2N-II showed energetically favorable stability, stronger covalent bonding, higher resistance to deformation, and lower anisotropy compared to Ta2N-I.
Article
Chemistry, Physical
Tao Yang, Haonan Xie, Ning Ma, Enzuo Liu, Chunsheng Shi, Chunnian He, Naiqin Zhao
Summary: This study revealed significant differences in hydrogen evolution reaction activities among several cobalt compounds with similar morphology and size, with CoP exhibiting the best activity. The electron delocalization phenomenon and energy gap were shown to be closely related to the reaction activity, offering a scientific basis for designing more efficient metal compound electrocatalysts.
APPLIED SURFACE SCIENCE
(2021)
Article
Physics, Multidisciplinary
Alexander Steppke, Sandra Hamann, Markus Koenig, Andrew P. Mackenzie, Kristin Kliemt, Cornelius Krellner, Marvin Kopp, Martin Lonsky, Jens Mueller, Lev Levitin, John Saunders, Manuel Brando
Summary: Microstructuring techniques enable high-resolution electrical resistivity measurement in highly conductive materials at ultra-low temperatures, increasing signal-to-noise ratios and without adverse effects to sample quality. This study demonstrates microstructuring as a powerful tool for investigating the resistance and noise spectrum of highly conductive correlated metals over wide temperature ranges.
NEW JOURNAL OF PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
A. Salem, M. H. Alhossainy
Summary: The principal properties of CuInGaSe2 (CIGS) crystals were investigated using temperature-dependent electrical and Hall effect techniques. The crystals were effectively developed using the modified Bridgman strategy. Various physical parameters were estimated for the majority and minority carriers, and it was found that carrier concentration and Hall mobility significantly depended on temperature.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Amar Fakhredine, Raghottam M. Sattigeri, Giuseppe Cuono, Carmine Autieri
Summary: In this study, we investigate the interplay between altermagnetic spin-splitting and nonsymmorphic symmetries using first-principles calculations. We find that the presence of altermagnetism depends on the specific magnetic configuration and that nonsymmorphic symmetries lead to a fourfold degeneracy at the border of the Brillouin zone with semi-Dirac dispersion.
Article
Chemistry, Multidisciplinary
Georg Poelchen, Igor P. Rusinov, Susanne Schulz, Monika Guttler, Max Mende, Alexander Generalov, Dmitry Yu Usachov, Steffen Danzenbaecher, Johannes Hellwig, Marius Peters, Kristin Kliemt, Yuri Kucherenko, Victor N. Antonov, Clemens Laubschat, Evgueni Chulkov, Arthur Ernst, Kurt Kummer, Cornelius Krellner, Denis V. Vyalikh
Summary: The temperature scales at the surfaces of strongly correlated materials have attracted research attention. A two-dimensional Ce Kondo lattice is observed below the surface of the antiferromagnet CeCo2P2. The Ce 4f states become partially occupied and spin-polarized near the surface, interacting strongly with surface states. This study demonstrates the rich and diverse f-driven properties at the surface of materials without f-physics in the bulk.
Article
Nanoscience & Nanotechnology
Max Mende, Khadiza Ali, Georg Poelchen, Susanne Schulz, Vladislav Mandic, Artem V. Tarasov, Craig Polley, Alexander Generalov, Alexander V. Fedorov, Monika Guttler, Clemens Laubschat, Kristin Kliemt, Yury M. Koroteev, Evgueni V. Chulkov, Kurt Kummer, Cornelius Krellner, Dmitry Yu. Usachov, Denis V. Vyalikh
Summary: The study reveals the existence of novel temperature scales and distinct electronic structures at the surfaces of strongly correlated f materials, indicating the potential for engineering novel nanostructural objects with diverse functionalities. Ab initio calculations can reliably predict the unusual electronic and spin structures of these surfaces, offering new insights for materials science research and development of advanced materials.
ADVANCED ELECTRONIC MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
K. Kliemt, J. D. Reusch, M. Bolte, C. Krellner
Summary: This article investigates the relationship between crystal structure and magnetic properties in tetragonal compounds LnIr(2)Si(2) (Ln = lanthanoid). By growing single crystals and characterizing their magnetic properties, it is found that compounds with different symmetries exhibit significant differences in magnetic behavior.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Multidisciplinary Sciences
Sami Dzsaber, Diego A. Zocco, Alix McCollam, Franziska Weickert, Ross McDonald, Mathieu Taupin, Gaku Eguchi, Xinlin Yan, Andrey Prokofiev, Lucas M. K. Tang, Bryan Vlaar, Laurel E. Winter, Marcelo Jaime, Qimiao Si, Silke Paschen
Summary: This paper demonstrates the manipulation of Weyl nodes in momentum space by means of the Zeeman effect in a topological semimetal, and successfully annihilates the nodes. This work is of great importance for systematic exploration of electronic topology and the development of topological quantum devices.
NATURE COMMUNICATIONS
(2022)
Correction
Multidisciplinary Sciences
Sami Dzsaber, Diego A. Zocco, Alix McCollam, Franziska Weickert, Ross McDonald, Mathieu Taupin, Gaku Eguchi, Xinlin Yan, Andrey Prokofiev, Lucas M. K. Tang, Bryan Vlaar, Laurel E. Winter, Marcelo Jaime, Qimiao Si, Silke Paschen
NATURE COMMUNICATIONS
(2022)
Article
Physics, Multidisciplinary
J. Knapp, L. Levitin, J. Nyeki, A. F. Ho, B. Cowan, J. Saunders, M. Brando, C. Geibel, K. Kliemt, C. Krellner
Summary: The nature of the antiferromagnetic order, quantum criticality, and superconductivity in YbRh2Si2 remain unknown. We measured the heat capacity over a wide temperature range using current sensing noise thermometry and observed a sharp anomaly at 1.5 mK, which is identified as an electronuclear transition into a state with spatially modulated electronic magnetic order. Magnetic field measurements show the eventual suppression of this order, demonstrating the coexistence of a large moment antiferromagnet with possible superconductivity.
PHYSICAL REVIEW LETTERS
(2023)
Article
Crystallography
Monika Luznik, Guenther Lientschnig, Mathieu Taupin, Andreas Steiger-Thirsfeld, Andrey Prokofiev, Silke Paschen
Summary: This study focuses on reducing phonon thermal conductivity even further by creating mesoscopic wires out of the clathrate material La1.2Ba6.8Au5.8Si38.8.
Article
Materials Science, Multidisciplinary
Marius Peters, Kristin Kliemt, Michelle Ocker, Bernd Wolf, Pascal Puphal, Matthieu Le Tacon, Michael Merz, Michael Lang, Cornelius Krellner
Summary: EuPd2Si2 undergoes a temperature-induced valence crossover at T-V' approximately 160 K. Single crystals of EuPd2(Si1-xGex)(2) with substitution levels x <= 0.15 were successfully grown using the Czochralski method. The determination of germanium content shows that only half of the nominal concentration is incorporated into the crystal structure. Thermodynamic measurements reveal that T-V' is strongly suppressed for small substitution levels and antiferromagnetic order emerges for x >= 0.10.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Physics, Multidisciplinary
Chia-Jung Yang, Kristin Kliemt, Cornelius Krellner, Johann Kroha, Manfred Fiebig, Shovon Pal
Summary: Using terahertz time-domain spectroscopy, evidence for fermionic critical slowing down in YbRh2Si2 close to a quantum phase transition is found. The heavy-fermion quasiparticles in the heavy-Fermi-liquid state break down at the transition, as indicated by measurements of critical slowing down. This breakdown of heavy-fermion quasiparticles near the quantum phase transition could classify this system among a wider family of fermionic quantum phase transitions that is yet to be fully explored.
Article
Multidisciplinary Sciences
G. Poelchen, J. Hellwig, M. Peters, D. Yu. Usachov, K. Kliemt, C. Laubschat, P. M. Echenique, E. V. Chulkov, C. Krellner, S. S. P. Parkin, D. V. Vyalikh, A. Ernst, K. Kummer
Summary: The metallic antiferromagnet CeCo2P2 exhibits long-lived spin-waves at terahertz frequencies, suggesting the potential use of metallic antiferromagnets for spin-wave information processing.
NATURE COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Bernd Wolf, Theresa Lundbeck, Jan Zimmermann, Marius Peters, Kristin Kliemt, Cornelius Krellner, Michael Lang
Summary: In this study, the magnetic susceptibility of high-quality single crystals of EuPd2(Si1-xGex)2 with Ge concentrations 0 ≤ x ≤ 0.105 was measured under varying hydrostatic pressure (He-gas) of 0 to 0.5 GPa. The results reveal that the magnetic response changes drastically from valence-crossover behavior to long-range antiferromagnetic order as the Ge concentration increases to x = 0.105. The valence-crossover temperature shows a strong pressure dependence, while the pressure dependence of the antiferromagnetic order is small.
Article
Materials Science, Multidisciplinary
Mai Ye, Mark Joachim Graf von Westarp, Sofia-Michaela Souliou, Marius Peters, Robert Moeller, Kristin Kliemt, Michael Merz, Rolf Heid, Cornelius Krellner, Matthieu Le Tacon
Summary: The valence crossover and strong electron-phonon coupling of EuPd2Si2 were studied using polarization-resolved Raman spectroscopy. The fully symmetric phonon mode exhibited a strongly asymmetric line shape at low temperature, indicating Fano-type interaction with a continuum of electron-hole excitations. Additionally, anomalies in the frequency and linewidth of the phonon modes were observed across the valence-crossover temperature, suggesting coupling between valence fluctuations and lattice vibration. Density-functional-theory calculations were used to evaluate the relative contribution of structural change and valence change to the phonon anomalies.
Article
Materials Science, Multidisciplinary
Young -Joon Song, Susanne Schulz, Kristin Kliemt, Cornelius Krellner, Roser Valenti
Summary: We investigate the mechanism of the valence transition from nearly divalent to nearly trivalent Eu in tetragonal EuPd2Si2 under volume compression by ab initio DFT calculations. Enhanced c-f hybridization and electronic charge redistribution are observed near the valence transition, which is closely related to the volume reduction and the delicate balance between various factors. Comparison with photoemission data confirms the mixed-valent properties of EuPd2Si2 and highlights the limitations of DFT in describing valence transitions.
Article
Materials Science, Multidisciplinary
Pascal Reiss, Sven Friedemann, F. Malte Grosche
Summary: In this study, we investigate the electronic structure of the archetypical Mott insulator NiS2 using density functional theory calculations. We account for the noncollinear antiferromagnetic order and find that metallic NiS2 under high pressures shows good agreement with recent quantum oscillation studies. However, we observe that density functional theory predicts a metallic ground state even at ambient pressures, and including Hubbard and on-site exchange interactions fails to accurately describe the metal-to-insulating phase transition and the insulating phase itself. These results emphasize the importance of more sophisticated computational approaches in studying the insulating phase.
Article
Quantum Science & Technology
Tobias Biesner, Seulki Roh, Aleksandar Razpopov, Jannis Willwater, Stefan Suellow, Ying Li, Katharina M. Zoch, Marisa Medarde, Juergen Nuss, Denis Gorbunov, Yurii Skourski, Andrej Pustogow, Stuart E. Brown, Cornelius Krellner, Roser Valenti, Pascal Puphal, Martin Dressel
Summary: The spin density of states (SDOS) can be accessed over the entire Brillouin zone in the distorted kagome quantum magnet Y-kapellasite through three-center magnon excitations. This provides a new aspect to probe magnetism in matter, relaxing the conventional zone-center constraint of photons.
ADVANCED QUANTUM TECHNOLOGIES
(2022)
