Related papers: PH-NODE: A DFPT and finite displacement supercell …
The topological metal states in electronic systems have been extensively studied, but topological phonons were explored only in few examples so far. Here, we expose for the first time that the topological nodal gimbal phonons, type-I and…
The confinement of electromagnetic radiation to subwavelength scales relies on strong light-matter interactions. In the infrared (IR) and terahertz (THz) spectral ranges, phonon polaritons are commonly employed to achieve extremely…
Information technology demands high-speed optoelectronic devices, but going beyond the one terahertz (THz) barrier is challenging due to the difficulties associated with generating, detecting, and processing high-frequency signals. Here, we…
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the…
We investigate the long-wavelength dispersion of longitudinal and transverse optical phonon modes in polar two-dimensional materials, multilayers, and their heterostructures. Using analytical models and density-functional perturbation…
In recent years, the hybridization of hyperbolic van der Waals heterostructures with plasmonic two-dimensional nano-materials is one of the interesting research areas at THz frequencies due to the coupled features of the hybrid structure.…
The ability to assemble layers of two-dimensional (2D) materials to form permutations of van der Waals heterostructures provides significant opportunities in materials design and synthesis. Interlayer interactions provide a path to new…
We present the phonon spectrum of TiOCl computed using hybrid density functional theory (DFT). A complete analysis of the spectrum is performed for the space group Pmmn (high symmetry phase) and the space group P2_1/m (low symmetry phase),…
We reveal new aspects of the interaction between plasmons and phonons in 2D materials that go beyond a mere shift and increase in plasmon width due to coupling to either intrinsic vibrational modes of the material or phonons in a supporting…
The breakdown of translational symmetry at heterointerfaces leads to the emergence of new phonon modes localized near the interface. These interface phonons play an essential role in thermal/electrical transport properties in devices…
Thermal management is extremely important for designing high-performance devices. The lattice thermal conductivity of materials is strongly dependent on the structural defects at different length scales, particularly point defects like…
Parameter-free calculations of lattice dynamics from first principles have achieved significant progress in the past decades, with a wealth of applications in thermodynamics, phase transitions, and transport properties of materials. Current…
Heterostructures of layered transition metal dichalcogenides (TMDs) host long-lived, tunable excitons, making them intriguing candidates for material-based quantum information applications. Light absorption in these systems induces a…
Topological phononic crystals, alike their electronic counterparts, are characterized by a bulk-edge correspondence where the interior of a material dictates the existence of stable surface or boundary modes. In the mechanical setup, such…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
There has been a significant focus on real topological systems that enjoy space-time inversion symmetry (PT ) and lack spin-orbit coupling. While the theoretical classification of the real topology has been established, more progress has…
The properties of excitons, or correlated electron-hole pairs, are of paramount importance to optoelectronic applications of materials. A central component of exciton physics is the electron-hole interaction, which is commonly treated as…
Topological semimetals have revealed a wide array of novel transport phenomena, including electron hydrodynamics, quantum field theoretic anomalies, and extreme magnetoresistances and mobilities. However, the scattering mechanisms central…
Engineering of phonons, i.e., collective lattice vibrations in crystals, is essential for manipulating physical properties of materials such as thermal transport, electron-phonon interaction, confinement of lattice vibration, and optical…