Related papers: Phonon soft modes and para- to ferroelectric phase…
In multiferroic BiFeO3 thin films grown on highly mismatched LaAlO3 substrates, we reveal the coexistence of two differently distorted polymorphs that leads to striking features in the temperature dependence of the structural and…
New surprises continue to be revealed about La$_2$CuO$_4$, the parent compound of the original cuprate superconductor. Here we present neutron scattering evidence that the structural symmetry is lower than commonly assumed. The static…
Spin-phonon coupling effects, as reflected in phonon frequency shifts between ferromagnetic (FM) and G-type antiferromagnetic (AFM) configurations in cubic CaMnO$_3$, SrMnO$_3$, BaMnO$_3$, LaCrO$_3$, LaFeO$_3$ and La$_2$(CrFe)O$_6$, are…
The frequencies of transverse-optical $\Gamma$ phonons in KNbO$_3$ and KTaO$_3$ are calculated in the frozen-phonon scheme making use of the full-potential linearized muffin-tin orbital method. The calculated frequencies in the cubic phase…
We develop a theory of the spin-Peierls transition taking into account the three dimensional character of the phonon field. Our approach does not rely on the adiabatic or mean field treatment for the phonons. It is instead based in the…
The temperature dependence of the elastic properties of antiferroelectric PbHfO3 was investigated by Brillouin scattering. The two structural phase transitions of antiferroelectric-antiferroelectric-paraelectric phases were clearly…
Monte Carlo simulations with an effective Hamiltonian parametrized from first principles are performed to study the dielectric response of BaTiO3 as a function of temperature, with particular emphasis on the behavior of the dielectric…
We have used an effective model of ferroelectric PbTiO$_{3}$, which displays a representative soft mode-driven phase transition, to investigate how different features of the potential-energy surface affect the transition temperature $T_{\rm…
An effective Hamiltonian describing fluctuation effects in the magnetic phases of the Hubbard model in terms of spinon excitations is derived. A comparison of spin-rotational Kotliar-Ruckenstein slave boson and Ribeiro-Wen dopon…
This work is devoted to the logical proof of the Goodenough and Khomskii idea of the existence of spin-orbit transitions in transition magnetic crystals. In agreement with the basics of the Landau theory of phase transitions the…
BaTiO3 is a classical ferroelectric studied for last one century for its ferroelectric properties. Lattice dynamics of BaTiO3 is crucial as the utility of devices is governed by phonons. In this work, we show that traditional…
We study the electrical behavior of multiferroic BiFeO$_3$ by means of first-principles calculations. We do so by constraining a specific component of the electric displacement field along a variety of structural paths, and by monitoring…
Large unit cell copper-chalcogenide based minerals with high crystalline anharmonicity have a potential for thermoelectric applications owing to their inherent poor lattice thermal conductivity. Here, the softening of copper-selenium…
In Eu2ZnIrO6, effectively two atoms are active i.e. Ir is magnetically active, which results in complex magnetic ordering within the Ir sublattice at low temperature. On the other hand, although Eu is a van-vleck paramagnet, it is active in…
We demonstrate that zero-field $\beta$-detected nuclear quadrupole resonance and spin relaxation of low energy $^8$Li can be used as a sensitive local probe of structural phase transitions near a surface. We find that the transition near…
This work presents a comprehensive theoretical investigation of magnon-phonon-photon interactions in cubic ferromagnets near orientational phase transitions (OPT). The study focuses on the interplay of magnetoelastic (ME),…
We report the observation of para - antiferromagnetic transition at ~ 50 K in lithium iron phosphate, LiFePO4 through DC magnetization and M\"ossbauer spectroscopy. The Ferrous ion Fe2+ (3d6, 5D) in LiFePO4 exhibits relaxation effects with…
The crystal structures and phonon spectra of orthorhombic cadmium titanate with the $Pbnm$ structure and of its two possible ferroelectrically distorted phases with $Pbn2_1$ and $Pb2_1m$ space groups were calculated from first principles…
We report on a systematic optical investigation of w\"ustite. In addition, the sample under consideration, Fe0.93O, has been characterized in detail by electrical transport, dielectric, magnetic and thermodynamic measurements. From infrared…
We demonstrate an approach for calculating temperature-dependent quantum and anharmonic effects with beyond density-functional theory accuracy. By combining machine-learned potentials and the stochastic self-consistent harmonic…