Article
Materials Science, Multidisciplinary
Jingyao Wang, Xiao Zhang, Runyu Ma, Guang Yang, Eduardo V. Castro, Tianxing Ma
Summary: Using two different quantum Monte Carlo methods, we reveal spin triplet pairing in doped MoS2. Within a certain filling range, f-wave pairing dominates and is insensitive to spin-orbit coupling.
Article
Chemistry, Physical
J. J. Pulikkotil
Summary: A quantum critical behavior was observed in equi-atomic NiCoCr alloy, with the ferromagnetic transition temperature approaching zero. Using density functional theory based Green's function method and coherent-potential approximation to model chemical disorder, it was found that (NiCo)(1-x)Cr-x alloys exhibit an increasing propensity of longitudinal spin fluctuations.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Giovanni Marini, Antonio Sanna, Camilla Pellegrini, Christophe Bersier, Erio Tosatti, Gianni Profeta
Summary: Through first-principles study, a strong electron-phonon coupling linked to a structural phase transition and mitigated by Coulomb repulsion is found in Chevrel ternary superconductors. The study provides conclusive evidence explaining why Chevrel phases, despite their extreme electron-phonon coupling, have critical temperatures below 15K. Additionally, the predicted evolution of the superconducting critical temperature with external pressure agrees well with experimental data.
Article
Physics, Multidisciplinary
Kuljeet Kaur, Theo Sepulcre, Nicolas Roch, Izak Snyman, Serge Florens, Soumya Bera
Summary: Superconducting circuits are developed as a versatile platform for exploring manybody physics, based on nonlinear elements idealized as two-level qubits. However, the intrinsic multilevel structure of superconducting qubits restricts the validity of the spin-boson paradigm. Numerical renormalization group simulations show that the quantum critical point moves out of the physically accessible range in the multilevel regime. Imposing charge discreteness in a simple variational state accounts for these multilevel effects.
PHYSICAL REVIEW LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Alexander Fabian, Michael Czerner, Christian Heiliger, Hugo Rossignol, Ming-Hung Wu, Martin Gradhand
Summary: This study focuses on the calculation of spin accumulation at the surface of a thin metallic layer and makes quantitative predictions for different materials. By comparing semiclassical and fully quantum mechanical methods, it is found that the two methods agree well in the limit of the relaxation time approximation, with deviations attributed to the complexity of Fermi surfaces. Results are compared with experimental values, showing good agreement in the trend across the considered elements.
Article
Materials Science, Multidisciplinary
B. H. Zhang, Z. Wang, R. Q. Wu
Summary: Through systematic first-principles calculations, this study investigates the spin-phonon coupling in Cd2Os2O7 and finds a potential candidate for thermal spin devices. The significant contribution of Dzyaloshinskii-Moriya interaction (DMI) to most modes is highlighted, offering valuable insights for the search of excellent spin caloritronic materials.
Article
Materials Science, Multidisciplinary
Mi Jiang
Summary: In this study, we investigate the superconducting properties of a two-dimensional Hubbard model influenced by an additional conduction band with small occupancy. The presence of this additional dry metallic layer shifts the superconducting dome and the pseudogap crossover line towards the overdoped regime. Our analysis reveals the interplay of effective pairing interaction, pair-field susceptibility, and antiferromagnetic spin fluctuation in the underlying nonmonotonic physics.
Article
Materials Science, Multidisciplinary
Hari Paudyal, Elena R. Margine
Summary: A new member of the TMD family, 2M-WS2, has been discovered to exhibit superconductivity with a critical temperature of 8.8 K, the highest among superconducting TMDs. Doping with Nb and Ta has been found to significantly enhance the superconducting properties of 2M-WS2, leading to a 50% increase in T-c, while doping with Mo and Se results in a monotonous decrease in T-c.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Physics, Multidisciplinary
Li Jian-Xin
Summary: The paper discusses the common features and non-s-wave superconducting pairing mechanism in high-Tc cuprates and iron-based superconductors, highlighting the possible mediation of Cooper pairs by spin fluctuations. It emphasizes that the interplay between magnetism and superconductivity remains an active research area.
ACTA PHYSICA SINICA
(2021)
Article
Physics, Multidisciplinary
Arno Bargerbos, Marta Pita-Vidal, Rok Zitko, Lukas J. Splitthoff, Lukas Grunhaupt, Jaap J. Wesdorp, Yu Liu, Leo P. Kouwenhoven, Ramon Aguado, Christian Kraglund Andersen, Angela Kou, Bernard van Heck
Summary: We performed spectroscopy of a quantum dot Josephson junction using a hybrid superconductor-semiconductor transmon device. The spin-orbit coupling in the device allowed us to observe two flux-sensitive branches in the transmon spectrum. A finite magnetic field caused a shift in the energy of the branches, favoring one spin state and resulting in the anomalous Josephson effect. We successfully demonstrated the excitation of the direct spin-flip transition using all-electrical control, which could enable the future implementation of charging energy protected Andreev spin qubits.
PHYSICAL REVIEW LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Miguel Royo, Massimiliano Stengel
Summary: We present a first-principles methodology and code implementation to calculate the lattice-mediated contributions to the bulk flexoelectric tensor. By avoiding numerical derivatives and generalizing the sum rules, we validate our results and revisit the definition of the elastic tensor under stress. The successful application of our method to cubic crystals and SrTiO3 demonstrates its performance and consistency with existing literature data.
Article
Physics, Multidisciplinary
Jinsoo Park, Jin-Jian Zhou, Yao Luo, Marco Bernardi
Summary: Developing a microscopic understanding of spin decoherence is crucial for advancing quantum technologies. In this study, the authors present a computational approach that unifies the modeling of two main sources of phonon-induced spin decoherence and enables accurate predictions of spin relaxation and precession in semiconductors. Their findings highlight the significant role of vertex correction in the electron spin dynamics in solids, providing insights for the development of spin-based quantum technologies.
PHYSICAL REVIEW LETTERS
(2022)
Article
Physics, Multidisciplinary
Sergiy Mankovsky, Svitlana Polesya, Hannah Lange, Markus Weissenhofer, Ulrich Nowak, Hubert Ebert
Summary: The transfer and control of angular momentum is crucial for spintronic applications. A scheme to calculate fully relativistic spin-lattice coupling parameters from first principles is presented, contributing to the understanding of angular momentum transfer between spin and lattice degrees of freedom.
PHYSICAL REVIEW LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Frank Freimuth, Stefan Bluegel, Yuriy Mokrousov
Summary: The study investigates the spin-orbit torques in strained PtMnSb and their dependence on strain, magnetization direction, and exchange correlation potential. It is found that higher-order terms show more sensitivity to strain and exchange correlation potential, while the total SOT is insensitive to the exchange correlation potential due to the small contribution of higher-order terms in comparison to the lowest-order terms.
Article
Chemistry, Physical
Sourav Mondal, Alessandro Lunghi
Summary: Paramagnetic defects in diamond and hexagonal boron nitride exhibit spin and optical properties that make them ideal for solid-state qubits. However, their coherence is limited by spin-phonon relaxation, and a complete understanding of this process is lacking. In this study, we use ab initio spin dynamics simulations to successfully reproduce the experimental temperature dependence of spin relaxation and coherence time. We find that low-frequency two-phonon modulations are responsible for spin relaxation and decoherence, and attribute the shorter coherence time to the vibrations in 2-dimensional materials. These findings provide insights into spin-phonon decoherence in solid-state qubits and facilitate the design of more efficient spin qubits.
NPJ COMPUTATIONAL MATERIALS
(2023)
Review
Physics, Condensed Matter
Boeri Lilia, Richard Hennig, Peter Hirschfeld, Gianni Profeta, Antonio Sanna, Eva Zurek, Warren E. Pickett, Maximilian Amsler, Ranga Dias, Mikhail Eremets, Christoph Heil, Russell J. Hemley, Hanyu Liu, Yanming Ma, Carlo Pierleoni, Aleksey N. Kolmogorov, Nikita Rybin, Dmitry Novoselov, Vladimir Anisimov, Artem R. Oganov, Chris J. Pickard, Tiange Bi, Ryotaro Arita, Ion Errea, Camilla Pellegrini, Ryan Requist, E. K. U. Gross, Elena Roxana Margine, Stephen R. Xie, Yundi Quan, Ajinkya Hire, Laura Fanfarillo, G. R. Stewart, J. J. Hamlin, Valentin Stanev, Renato S. Gonnelli, Erik Piatti, Davide Romanin, Dario Daghero, Roser Valenti
Summary: Designing materials with advanced functionalities, particularly ambient temperature superconductors, is a major focus of contemporary solid-state physics and chemistry. This article collects contributions from experts in the field to provide an overview of the current research status and roadmap for future theoretical and experimental challenges. Achieving ambient temperature superconductivity would not only open up exciting possibilities for fundamental research, but also have significant technological implications in areas such as energy conservation and climate change.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Applied
R. Vocaturo, C. Tresca, G. Ghiringhelli, G. Profeta
Summary: We present an ab initio study of the ternary hydride PdCuHx and demonstrate that at low hydrogen content it is not a superconductor, while at high hydrogenation it shows strong coupling superconductivity. Our study provides a solid explanation for the unusual increase of superconducting critical temperature in hydrogenated palladium when alloyed with noble metals. We highlight the important role played by H-derived phonon modes and their strong coupling with states at the Fermi level.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Physics, Condensed Matter
Arkadiy Davydov, Antonio Sanna, Giorgio Concas
Summary: In this study, we characterized the crystallographic sites of Eu doping in Y2O3 using theoretical simulations, and analyzed the local structure, electronic properties, and stability of the sites. By constructing an experimental calibration curve, we can accurately estimate the isomer shift of any Eu compound.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Materials Science, Multidisciplinary
Antonio Sanna, Camilla Pellegrini, Eva Liebhaber, Kai Rossnagel, Katharina J. Franke, E. K. U. Gross
Summary: We performed an STM and ab-initio study on the anisotropic superconductivity of 2H-NbSe2 in the CDW phase. Our results show a clear double-peak structure in the differential-conductance spectra, and the density functional theory simulations accurately reproduce the observed superconducting gap. We identified the high-gap region responsible for the main STM peak as the CC layer, which belongs to the same Fermi surface sheet broken by the CDW gap opening. Our findings suggest a spatially localized competition between superconductivity and CDW in the HC regions of the crystal.
NPJ QUANTUM MATERIALS
(2022)
Article
Physics, Particles & Fields
G. Angloher, I Dafinei, N. Di Marco, F. Ferroni, S. Fichtinger, A. Filipponi, M. Friedl, A. Fuss, Z. Ge, M. Heikinheimo, K. Huitu, R. Maji, M. Mancuso, L. Pagnanini, F. Petricca, S. Pirro, F. Proebst, G. Profeta, A. Puiu, F. Reindl, K. Schaeffner, J. Schieck, D. Schmiedmayer, C. Schwertner, M. Stahlberg, A. Stendahl, F. Wagner, S. Yue, V Zema, Y. Zhu, L. Pandola
Summary: The COSINUS experiment aims to detect dark matter-induced recoils using NaI crystals as scintillating cryogenic calorimeters. By detecting both scintillation light and phonons, signal background discrimination can be performed, enhancing the experiment's sensitivity. The experiment's construction is planned to start in 2021 at LNGS in Italy to replicate the DAMA/LIBRA results. Monte Carlo simulations were conducted to estimate the background events and optimize the experimental setup geometry to minimize background particles reaching the detector volume.
EUROPEAN PHYSICAL JOURNAL C
(2022)
Article
Instruments & Instrumentation
G. Angloher, M. R. Bharadwaj, I. Dafinei, N. Di Marco, L. Einfalt, F. Ferroni, S. Fichtinger, A. Filipponi, T. Frank, M. Friedl, A. Fuss, Z. Ge, M. Heikinheimo, K. Huitu, M. Kellermann, R. Maji, M. Mancuso, L. Pagnanini, F. Petricca, S. Pirro, F. Probst, G. Profeta, A. Puiu, F. Reindl, K. Schaffner, J. Schieck, D. Schmiedmayer, C. Schwertner, M. Stahlberg, A. Stendahl, F. Wagner, S. Yue, V. Zema, Y. Zhu, A. Bento, L. Canonica, A. Garai
Summary: Low-temperature calorimeters based on Transition Edge Sensors (TESs) are suitable for rare event searches. The novel design of the thermometer coupling, called remoTES, extends the applicability of the TES technology to a wider range of potential absorber materials, including hygroscopic and low melting point materials. Experimental results show that remoTES calorimeters achieve high energy resolution for both silicon and alpha-TeO2 absorbers. The simplified production process and higher reproducibility make remoTES calorimeters more desirable for large detector arrays.
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT
(2023)
Article
Chemistry, Physical
G. De Thomasis, A. Galante, G. Fioravanti, L. Ottaviano, M. Alecci, G. Profeta
Summary: We calculate the spin-lattice relaxation time of water in contact with graphene oxide using molecular dynamics simulations. The water-graphene oxide interaction is characterized by calculating the relaxation properties of bulk water and the contact angle, and comparing them with experimental data. The effect of graphene oxide on the dynamics and relaxation properties of water in different conditions and concentrations is investigated. Despite the diamagnetic nature of graphene oxide, the confined bilayers strongly affect the longitudinal relaxation properties of interfacial water due to hydrogen bonds with oxygen groups, making it a promising platform for studying water dynamics in confined geometries and a potential contrast-agent for MRI applications.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Dario Mastrippolito, Jing Wang, Gianni Profeta, Luca Ottaviano
Summary: In this study, the magnetic properties of two-dimensional CrCl3 systems were investigated using density functional theory and Monte Carlo simulations. It was found that the introduction of Cl vacancies leads to a linear increase in magnetic moment, strengthening the ferromagnetic state and increasing the Curie temperature. Additionally, the presence of oxygen impurities results in the formation of a stable ordered phase, with antiferromagnetic coupling between chromium and oxygen atoms, giving rise to a two-dimensional ferrimagnetic hexagonal lattice system with a high magnetic ordering temperature.
JOURNAL OF PHYSICS-MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Cesare Tresca, Gianni Profeta, Giovanni Marini, Giovanni B. Bachelet, Antonio Sanna, Matteo Calandra, Lilia Boeri
Summary: This article presents a critical study of the superconducting properties of solid mercury, revealing anomalies in electronic and lattice properties that can be handled with modern ab initio techniques. The role of spin-orbit coupling and semicore d levels in affecting the critical temperature is highlighted.
Article
Materials Science, Multidisciplinary
Lama Khalil, Pietro Maria Forcella, Geoffroy Kremer, Federico Bisti, Julien Chaste, Jean-Christophe Girard, Fabrice Oehler, Marco Pala, Jean-Francois Dayen, Demetrio Logoteta, Mark Goerbig, Francois Bertran, Patrick Le Fevre, Emmanuel Lhuillier, Julien Rault, Debora Pierucci, Gianni Profeta, Abdelkarim Ouerghi
Summary: The electronic properties of alpha phase As2Te3 were investigated, revealing anisotropic 2D electronic states that are decoupled from the electronic structure of alpha-As2Te3 and attributed to single layer tellurene. This finding proposes the alpha-As2Te3 (100) surface as a promising platform for experimental exploration of the electronic band structure of single layer tellurene, which is otherwise difficult to access experimentally.
Article
Materials Science, Multidisciplinary
Camilla Pellegrini, Sangeeta Sharma, John Kay Dewhurst, Antonio Sanna
Summary: In this study, we use ab initio time-dependent density functional theory to investigate the ultrafast demagnetization of elemental ferromagnets under terahertz (THz) laser and optical laser pumping. We find that THz radiation can cause demagnetization similar to optical radiation with significantly lower energy transfer. Our simulations reveal that the efficiency of demagnetization by THz pulses is related to the coherent coupling of the radiation with electron charge dynamics.
Article
Materials Science, Multidisciplinary
Camilla Pellegrini, Rolf Heid, Antonio Sanna
Summary: We propose a minimal approach to incorporate static Coulomb interactions in Eliashberg theory, which can improve the prediction accuracy of superconducting properties. By simulating layered superconductors with unconventional Coulomb effects, we find that the estimated critical temperatures are consistent with experimental values and calculations from ab-initio density functional theory.
JOURNAL OF PHYSICS-MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Matteo Barborini, Matteo Calandra, Francesco Mauri, Ludger Wirtz, Pierluigi Cudazzo
Summary: This work investigates the purely electronic instability in one-dimensional semimetals independent of a lattice distortion by accurate ab initio calculations on one-dimensional carbon chain and monatomic hydrogen chain based on quantum Monte Carlo and hybrid density functional theory.
