Related papers: Dynamical properties of ordered Fe-Pt alloys
Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionalities. This work examines the quantum paraelectric state, an…
A series of first principles calculations have been carried out in order to discuss electronic structure, phonon dynamics, structural instabilities and the nature of martensitic transformations of the Heusler alloys Ni$_2$Mn(Ga, Ge, Al) and…
The crystal and magnetic structures of the orthorhombic e-Fe2O3 have been studied by simultaneous Rietveld refinement of X-ray and neutron powder diffraction data in combination with Mossbauer spectroscopy, as well as magnetisation and heat…
The interface between FePt--L1$_0$ and MgO(001) alloys has been studied using density functional calculations. Because the stacking of the face-centered tetragonal L1$_0$ phase is formed by alternating Fe and Pt planes, both the Fe- and…
We present a first-principles investigation of structural and elastic properties of experimentally observed phases of bulk SrRuO$_3$ - namely orthorhombic, tetragonal, and cubic - by applying density functional theory (DFT) approximations.…
Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…
We report the mechanisms of atomic ordering in Fe$_{1-x}$Pt$_{x}$ alloys using density functional theory (DFT) and machine-learning interatomic potential Monte Carlo (MLIP-MC) simulations. We clarified that the formation enthalpy of the…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
We report first principles density functional studies using plane wave basis sets and pseudopotentials and all electron linear augmented plane wave (LAPW) of the relative stability of various ferroelectric and antiferroelectric supercells…
We present neutron inelastic scattering measurements of the low-energy phonons in single crystal BiFeO3. The dispersions of the three acoustic phonon modes (LA along [100], TA1 along [010] and TA2 along [110]) and two low energy optic…
The wide band gap semiconductor \b{eta}-Ga2O3 shows promise for applications in high-power and high-temperature electronics. The phonons of \b{eta}-Ga2O3 play a crucial role in determining its important material characteristics for these…
Nickel orthoborate $Ni_{3}(BO_{3})_{2}$ having a complex orthorhombic structure $P_{nnm}$ (#58, Z=2) of the kotoite type is known for quite a long time as an antiferromagnetic material below $T_{N}$ = 46 K, but up to now its physical…
The magnetic state of heavy metal Pt thin films in proximity to the ferrimagnetic insulator Y$_{3}$Fe$_{5}$O$_{12}$ has been investigated systematically by means of x-ray magnetic circular dichroism and x-ray resonant magnetic reflectivity…
Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice…
We use density functional theory (DFT) calculations to study the lattice vibrations and electronic properties of the correlated metal LaNiO$_3$. To characterize the rhombohedral to cubic structural phase transition of perovskite LaNiO$_3$,…
Thin magnetic multilayered films containing FePt have attracted a lot of attention recently due to their possible usage in ultra-high density magnetic storage. Although structure defects play a dramatic role in the magnetization process and…
The lattice dynamics of the $\rm YMnO_3$ magneto-electric compound has been investigated using density functional calculations, both in the ferroelectric and the paraelectric phases. The coherence between the computed and experimental data…
We investigate the pressure phase diagram of FeTe, predicting structural and magnetic properties in the normal state at zero temperature within density functional theory (DFT). We carefully examined several possible different crystal…
The phonon renormalization across the semiconductor-to-metal crossover in FeSi is investigated by inelastic neutron scattering combined with \textit{ab-initio} lattice dynamical calculations. A significant part of reciprocal space with a…
Here, we present the phonon calculations for thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe$_{2}$VAl in the temperature range of $300-800$ K and compared with existing experiment. Phonon dispersion is…