Related papers: Lattice dynamical calculations of infinite layer i…
The phonon density-of-states of transition metal diborides TMB2 with TM = Ti, V, Ta, Nb and Y has been measured using the technique of inelastic neutron scattering. The experimental data are compared with ab initio density functional…
Femtosecond optical pulses at mid-infrared frequencies have opened up the nonlinear control of lattice vibrations in solids. So far, all applications have relied on second order phonon nonlinearities, which are dominant at field strengths…
A new layered iron arsenide oxide (Fe2As2)(Ca4(Mg,Ti)3Oy) was discovered. Its crystal structure is tetragonal with a space group of I4/mmm consisted of the anti-fluorite type FeAs layer and blocking layer of triple perovskite cells and is…
We present a lattice dynamics study of orthorhombic antimony sulphide (Sb2S3) obtained using density-functional calculations in conjunction with the supercell force-constant method. The effect of Born effective charges is taken into account…
A machine-learned spin-lattice interatomic potential (MSLP) for magnetic iron is developed and applied to mesoscopic scale defects. It is achieved by augmenting a spin-lattice Hamiltonian with a neural network term trained to descriptors…
Here we report the first-principle FLAPW-GGA calculations of the elastic properties of two related phases, namely, the ternary arsenide SrFe2As2 and the quaternary oxyarsenide LaOFeAs as the basic phases for the newly discovered "1111" and…
A new layered oxypnictide (Fe2P2)(Sr4Sc2O6) have been synthesized by solid-state reaction. This material has an alternating layer stacking structure of anti-fluorite Fe2P2 and perovskite-based Sr4Sc2O6 oxide layers. Space group of the…
We present a framework for quantifying the uncertainty that results from the choice of exchange-correlation (XC) functional in predictions of phonon properties and thermal conductivity that use density functional theory (DFT) to calculate…
C14 Laves phase Nb0.975Fe2.025 compound was investigated by means of the M\"ossbauer spectroscopy. Spectra were recorded in the temperature range of 5-300K. Their analysis in terms of three sub spectra yielded information on magnetic and…
The interaction between lattice and spins is at the heart of an extremely intriguing ultrafast dynamics in magnetic materials. In this work we formulate a general non-equilibrium theory that disentangles the complex interplay between them…
An exactly solvable lattice model with infinite-range potential is applied to uniaxial ferroelectrics. Asymptotically exact expression for free energy as a function of an order parameter at any temperatures is obtained. Effect of thermal…
We investigate the interplay between lattice symmetry, phonons, and magnetism in the quasi-one-dimensional ladder compound BaFe$_2$S$_3$ by combining polarized synchrotron infrared spectroscopy, hybrid-functional density functional theory…
Lattice thermal conductivities of zincblende- and wurtzite-type compounds with 33 combinations of elements are calculated with the single-mode relaxation-time approximation and linearized phonon Boltzmann equation from first-principles…
The atomic, electronic structure and phonon frequencies have been calculated in a cubic and low-temperature tetragonal SrTiO3 phases at the ab initio level. We demonstrate that the use of hybrid exchange-correlation PBE0 functional gives…
Here we demonstrate a new monoclinic iron oxide phase ({\mu}-Fe$_{2}$O$_{3}$), epitaxially stabilized by growth on (010) {\beta}-Ga$_{2}$O$_{3}$. Density functional theory (DFT) calculations find that the lattice parameters of freestanding…
Raman spectroscopy experiments on single crystals of CuSb2O6 and CoSb2O6 quasi-one-dimensional antiferromagnets with trirutile crystal structure were performed, with a focus on the first material. The observed Raman-active phonon modes and…
Coherent manipulation of lattice vibrations using ultrafast light pulses enables access to nonequilibrium 'hidden' phases with designed functionalities in quantum materials. However, expanding the understanding of nonlinear light-phonon…
We present a comparative far-infrared reflection spectroscopy study of phonons, phase transitions, spin-phonon and electron-phonon interactions in isostructural multiferroic iron borates of gadolinium and terbium. The behavior of phonon…
Despite the tremendous progress in spintronic studies of van der Waals (vdW) room-temperature ferromagnet Fe3GaTe2, much less effort has been spent on its lattice dynamics and possible interaction with spintronic degrees of freedom. In this…
The lattice dynamics in substitutional disordered alloys with constituents having large size differences is driven by strong disorder in masses, inter-atomic force constants and local environments. In this letter, a new first-principles…