Related papers: PH-NODE: A DFPT and finite displacement supercell …
Topological phonon modes are robust vibrations localized at the edges of special structures. Their existence is determined by the bulk properties of the structures and, as such, the topological phonon modes are stable to changes occurring…
We here introduce a Fortran code that computes anharmonic free energy of solids from first-principles based on our phonon quasiparticle approach. In this code, phonon quasiparticle properties, i.e., renormalized phonon frequencies and…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
Phonons are fundamentally important for many materials properties, including thermal and electronic transport, superconductivity, and structural stability. Here, we describe a method to compute phonons in correlated materials using…
The role of phonons in cuprates remains controversial, with their complex lattice structure complicating the investigation. Here, we identify phonon modes originating from charge reservoir and superconducting layers of…
Phonon splitting of the longitudinal optical and transverse optical modes (LO-TO splitting), a ubiquitous phenomenon in three-dimensional (3D) polar materials, is essential for the formation of the 3D phonon polaritons. Theories predict…
Understanding the phonon behavior in semiconductors from a topological physics perspective provides more opportunities to uncover extraordinary physics related to phonon transport and electron-phonon interactions. While various kinds of…
We present a perturbative method for calculating phonon properties of an insulator in the presence of a finite electric field. The starting point is a variational total-energy functional with a field-coupling term that represents the effect…
A topological superconductor features at its boundaries and vortices Majorana fermions, which are potentially applicable for topological quantum computations. The scarcity of the known experimentally verified physical systems with…
The topological effects of phonons have been extensively studied in various materials, particularly in the wide-bandgap semiconductor GaN, which has the potential to improve heat dissipation in power electronics due to its intrinsic,…
Dislocations can greatly enhance the figure of merit of thermoelectric materials by prominently reducing thermal conductivity. However, the evolution of phonon modes with different energies when they propagate through a single dislocation…
First-principles phonon calculations along with density functional theory (DFT) play an important role to study the dynamical and thermal properties of materials. Here, we investigate the effect of exchange correlation (XC) functionals on…
We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calculations [Phys. Rev. B 95, 054118 (2017)]. We revisit this…
Topological physics has evolved from its initial focus on fermionic systems to the exploration of bosonic systems, particularly phononic excitations in crystalline materials. Two-dimensional (2D) topological phonons emerge as promising…
Very recently a new family of layered materials, containing BiS2 planes was discovered to be superconducting at temperatures up to Tc=10 K, raising questions about the mechanism of superconductivity in these systems. Here, we present…
The advent of monochromated electron energy-loss spectroscopy has enabled atomic-resolution vibrational spectroscopy, which triggered interest in spatially localized or quasi-localized vibrational modes in materials. Here we report the…
Phonon polaritons (PhPs) (light coupled to lattice vibrations) in the highly anisotropic polar layered material molybdenum trioxide (\alpha-MoO_3) are currently the focus of intense research efforts due to their extreme subwavelength field…
The selective excitation of coherent phonons provides unique capabilities to control fundamental properties of quantum materials on ultrafast time scales. For instance, in the presence of strong electron-phonon coupling, the electronic band…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
Carbon, as one of the most common element in the earth, constructs hundreds of allotropic phases to present rich physical nature. In this work, by combining the ab inito calculations and symmetry analyses method, we systematically study a…