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Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors, and energy conversion devices. Computational modeling can accurately predict material properties but, in order to be reliable, requires accurate descriptions of electron and phonon states and their interactions. While first-principles methods are capable of describing the energy spectrum of each carrier, using them to compute transport properties is still a formidable task, both computationally demanding and memory intensive, requiring integration of fine microscopic scattering details for estimation of macroscopic transport properties. To address this challenge, we present Phoebe—a newly developed software package that includes the effects of electron–phonon, phonon–phonon, boundary, and isotope scattering in computations of electrical and thermal transport properties of materials with a variety of available methods and approximations. This open source C++ code combines MPI-OpenMP hybrid parallelization with GPU acceleration and distributed memory structures to manage computational cost, allowing Phoebe to effectively take advantage of contemporary computing infrastructures. We demonstrate that Phoebe accurately and efficiently predicts a wide range of transport properties, opening avenues for accelerated computational analysis of complex crystals.

By using first-principles calculations and symmetry analysis, we study the topologically nontrivial features of sextuple nodal-point phonons together with other kinds of topological phonons in realistic materials. The sextuple nodal-point phonons in all 230 space groups, enumerated in this paper, are localized at the boundaries of the three-dimensional Brillouin zone (BZ), and protected both by time-reversal symmetry () and little-group symmetries. Moreover, in a realistic material sample of insulator SiO2, we find that the sextuple nodal-point phonons exist at the high-symmetry point H of the first BZ, and generate four-fold surface states. Interestingly, owing to the special crystal symmetries in SiO2, triple nodal-point phonons and Dirac phonons exist at the point Γ and P, respectively, and exhibit exotic quadruple surface states. More than these, the topological phononic nodal links also appear around the point Γ, and exhibit drumhead like surface states in this material. Our theoretical work not only proposes an effective way to search for multi-fold topological phonons including Dirac phonons and sextuple nodal-point phonons, but also presents a realistic material sample to realize the coexistence of multiple nodal-point and nodal-link phonons.

In this paper, we discuss the features of the formation of bound states of phonons and the role of anharmonism for such a formation in a dimensionally quantized system in comparison with bulk sample.

In this work we present theoretical calculations and analysis of the vibronic structure of the spin-triplet optical transition in diamond nitrogen-vacancy (NV) centres. The electronic structure of the defect is described using accurate first-principles methods based on hybrid functionals. We devise a computational methodology to determine the coupling between electrons and phonons during an optical transition in the dilute limit. As a result, our approach yields a smooth spectral function of electron-phonon coupling and includes both quasi-localized and bulk phonons on equal footings. The luminescence lineshape is determined via the generating function approach. We obtain a highly accurate description of the luminescence band, including all key parameters such as the Huang-Rhys factor, the Debye-Waller factor, and the frequency of the dominant phonon mode. More importantly, our work provides insight into the vibrational structure of NV centres, in particular the role of local modes and vibrational resonances. In particular, we find that the pronounced mode at 65 meV is a vibrational resonance, and we quantify localization properties of this mode. These excellent results for the benchmark diamond (NV) centre provide confidence that the procedure can be applied to other defects, including alternative systems that are being considered for applications in quantum information processing.

The interactions that lead to the emergence of superconductivity in iron-based materials remain a subject of debate. It has been suggested that electron-electron correlations enhance electron-phonon coupling in iron selenide (FeSe) and related pnictides, but direct experimental verification has been lacking. Here we show that the electron-phonon coupling strength in FeSe can be quantified by combining two time-domain experiments into a “coherent lock-in” measurement in the terahertz regime. X-ray diffraction tracks the light-induced femtosecond coherent lattice motion at a single phonon frequency, and photoemission monitors the subsequent coherent changes in the electronic band structure.Comparison with theory reveals a strong enhancement of the coupling strength in FeSe owing to correlation effects. Given that the electron-phonon coupling affects superconductivity exponentially, this enhancement highlights the importance of the cooperative interplay between electron-electron and electron-phonon interactions.

We show that electron-phonon coupling can induce strong electron pairing in an FeSe monolayer on a SrTiO3 substrate (experimental indications for superconducting are between 65 and 109 K). The role of the SrTiO3 substrate in increasing the coupling is two-fold. First, the interaction of the FeSe and TiO2 terminated face of SrTiO3 prevents the FeSe monolayer from undergoing a shear-type (orthorhombic, nematic) structural phase transition. Second, the substrate allows an anti-ferromagnetic ground state of FeSe which opens electron-phonon coupling channels within the monolayer that are prevented by symmetry in the non-magnetic phase. The spectral function for the electron-phonon coupling ( ) in our calculations agrees well with inelastic tunneling data.

Resonant ultrafast excitation of infrared-active phonons is a powerful technique with which to control the electronic properties of materials that leads to remarkable phenomena such as the light-induced enhancement of superconductivity 1 , 2 , switching of ferroelectric polarization 3 , 4 and ultrafast insulator-to-metal transitions 5 . Here, we show that light-driven phonons can be utilized to coherently manipulate macroscopic magnetic states. Intense mid-infrared electric field pulses tuned to resonance with a phonon mode of the archetypical antiferromagnet DyFeO 3 induce ultrafast and long-living changes of the fundamental exchange interaction between rare-earth orbitals and transition metal spins. Non-thermal lattice control of the magnetic exchange, which defines the stability of the macroscopic magnetic state, allows us to perform picosecond coherent switching between competing antiferromagnetic and weakly ferromagnetic spin orders. Our discovery emphasizes the potential of resonant phonon excitation for the manipulation of ferroic order on ultrafast timescales 6 . Non-thermal lattice control of exchange interactions allows for picosecond coherent switching between competing antiferromagnetic and weakly ferromagnetic order.

More than 30 years after the discovery of high-temperature superconductivity in copper oxides, its mechanism remains a mystery. Electron pairing mediated solely by lattice vibrations—phonons—is thought to be insufficient to account for the high transition temperatures. He et al. found a rapid and correlated increase of the superconducting gap and electron-phonon interactions as the chemical composition of their bismuth-based cuprate samples was varied across a critical doping concentration. The interplay of electron-phonon with electron-electron interactions may lead to enhanced transition temperatures. Science , this issue p. 62 Angle-resolved photoemission uncovers an interplay between various types of interaction in a cuprate superconductor. Electron-boson coupling plays a key role in superconductivity for many systems. However, in copper-based high–critical temperature ( T c ) superconductors, its relation to superconductivity remains controversial despite strong spectroscopic fingerprints. In this study, we used angle-resolved photoemission spectroscopy to find a pronounced correlation between the superconducting gap and the bosonic coupling strength near the Brillouin zone boundary in Bi 2 Sr 2 CaCu 2 O 8+δ . The bosonic coupling strength rapidly increases from the overdoped Fermi liquid regime to the optimally doped strange metal, concomitant with the quadrupled superconducting gap and the doubled gap-to- T c ratio across the pseudogap boundary. This synchronized lattice and electronic response suggests that the effects of electronic interaction and the electron-phonon coupling (EPC) reinforce each other in a positive-feedback loop upon entering the strange-metal regime, which in turn drives a stronger superconductivity.

Here, we review the progress and most recent advances in phonon-polaritonics, an emerging and growing field that has brought about a range of powerful possibilities for mid- to far-infrared (IR) light. These extraordinary capabilities are enabled by the resonant coupling between the impinging light and the vibrations of the material lattice, known as phonon-polaritons (PhPs). These PhPs yield a characteristic optical response in certain materials, occurring within an IR spectral window known as the reststrahlen band. In particular, these materials transition in the reststrahlen band from a high-refractive-index behavior, to a near-perfect metal behavior, to a plasmonic behavior – typical of metals at optical frequencies. When anisotropic they may also possess unconventional photonic constitutive properties thought of as possible only with metamaterials. The recent surge in two-dimensional (2D) material research has also enabled PhP responses with atomically-thin materials. Such vast and extraordinary photonic responses can be utilized for a plethora of unusual effects for IR light. Examples include sub-diffraction surface wave guiding, artificial magnetism, exotic photonic dispersions, thermal emission enhancement, perfect absorption and enhanced near-field heat transfer. Finally, we discuss the tremendous potential impact of these IR functionalities for the advancement of IR sources and sensors, as well as for thermal management and THz-diagnostic imaging.

elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron–phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as inputs, it can calculate the effect of the non-equilibrium phonons on the electronic transport (phonon drag) and non-equilibrium electrons on the phononic transport (electron drag) in a fully self-consistent manner and obeying the constraints mandated by thermodynamics. It can calculate the lattice, charge, and thermoelectric transport coefficients for the temperature gradient and electric fields, and the effect of the mutual electron–phonon drag on these transport properties. The code fully exploits the symmetries of the crystal and the transport-active window to allow the sampling of extremely fine electron and phonon wave vector meshes required for accurately capturing the drag phenomena. The coarray feature of modern Fortran, which offers native and convenient support for parallelization, is utilized. The code is compact, readable, well-documented, and extensible by design.