Related papers: Phonon in SrTiO$_3$ under finite electric fields
We present a relativistic effective field theory for the interaction between acoustic and gapped phonons in the limit of a small gap. We show that, while the former are the Goldstone modes associated with the spontaneous breaking of…
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are…
We formulate a first-principle scheme for structural optimization at finite temperature ($T$) based on the self-consistent phonon (SCP) theory, which accurately takes into account the effect of strong phonon anharmonicity. The…
The in-plane optical phonons around 200 meV in few-layer graphene are investigated utilizing infrared absorption spectroscopy. The phonon spectra exhibit unusual asymmetric features characteristic of Fano resonances, which depend critically…
Nonlinear phononics play important role in strong laser-solid interactions. We discuss nonlinear dynamical protocols which allow for efficient excitation and control of nonlinear phonons. We consider recent inspiring proposals: inducing…
While phonons and their related properties have been studied comprehensively in bulk materials, a thorough understanding of surface phonons for nanoscale objects remains elusive. Infra-red imaging methods with photons or electrons exist,…
CuGeO$_3$ has long been studied as a prototypical example of the spin-Peierls transition in a $S = 1/2$ Heisenberg chain. Despite intensive investigation of this quasi-one-dimensional material, systematic measurements and calculations of…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
Phonon polaritons (PhPs) enable subwavelength light control for infrared sensing, imaging, and optoelectronics, but conventional polar materials have narrow Reststrahlen bands, limiting applications. Materials that support PhPs with broad…
The phase diagram of Sr_1-xEu_xTiO_3 is determined experimentally by electron paramagnetic resonance and resistivity measurements and analyzed theoretically within the self-consistent phonon approximation as a function of x ([0.03-1.0]).…
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn--Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of…
The ferropnictide superconductors exhibit a sensitive interplay between the lattice and magnetic degrees of freedom, including a number of phonon modes that are much softer than predicted by nonmagnetic calculations using density functional…
Phonons play a key role in the physical properties of materials, and have long been a topic of study in physics. While the effects of phonons had historically been considered to be a hindrance, modern research has shown that phonons can be…
Freestanding ferroelectric oxide membranes emerge as a promising platform for exploring the interplay between topological polar ordering and dipolar interactions that are continuously tunable by strain. Our investigations combining density…
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…
Understanding surface collective dynamics in quantum materials is crucial for advancing quantum technologies. For example, surface phonon modes in quantum paraelectrics are thought to play an essential role in facilitating interfacial…
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…
The structure and polarization of the as-yet hypothetical Ruddlesden-Popper compound Pb$_2$TiO$_4$ are investigated within density-functional theory. Zone enter phonons of the high-symmetry K$_2$NiF$_4$-type reference structure, space group…
The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…
SrTiO$_3$ has been extensively investigated owing to its abundant degrees of freedom for modulation. However, the microscopic mechanism of thermal transport especially the relationship between phonon scattering and lattice distortion during…