Lattice dynamics in FeSe via inelastic x-ray scattering and first-principles calculations

Abstract

We report an inelastic x-ray scattering investigation of phonons in FeSe superconductor. Comparing the experimental phonon dispersion with density functional theory (DFT) calculations in the non-magnetic state, we found a significant disagreement between them. Improved overall agreement was obtained by allowing for spin-polarization in the DFT calculations, despite the absence of magnetic order in the experiment. This calculation gives a realistic approximation, at DFT level, of the disordered paramagnetic state of FeSe, in which strong spin fluctuations are present.

Accepted for publication in Phys. Rev. B

References in corpus (13)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Origin of the ~150 K Anomaly in LaOFeAs; Competing Antiferromagnetic Superexchange Interactions, Frustration, and Structural Phase Transition
• Pressure-induced volume-collapsed tetragonal phase of CaFe2As2 as seen via neutron scattering
• Nematicity, magnetism and superconductivity in FeSe
• A possible ground state and its electronic structure of a mother material (LaOFeAs) of new superconductors
• Effects of magnetism and doping on the electron-phonon coupling in BaFe${}_2$As${}_2$
• Strong $(\pi ,0)$ spin fluctuations in $\beta$-FeSe observed by neutron spectroscopy
• Anisotropic spin fluctuations in detwinned FeSe
• Lattice Dynamics of LaFeAsO_{1-x}F_{x} and PrFeAsO_{1-y} via Inelastic X-Ray Scattering and First-Principles Calculation
• Structural, electronic, and dynamical properties of the tetragonal and collapsed tetragonal phases of KFe${}_2$As${}_2$

Cited by in corpus (1)

• Control of band structure of FeSe single crystals via biaxial strain