相关论文: Temperature-induced suppression of structural disp…
The results of fabrication and characterization of atomic structure of nanocrystalline thin layers of Y2O3 in cubic and monoclinic phases is reported. Experimental data demonstrate crystalline ordering in nanocrystalline films with average…
In complex oxide materials, changes in electronic properties are often associated with changes in crystal structure, raising the question of the relative roles of the electronic and lattice effects in driving the metal-insulator transition.…
By means of hybrid density functional theory we investigate the evolution of the structural, electronic and magnetic properties of the colossal magnetoresistance (CMR) parent compound LaMnO$_3$ under pressure. We predict a transition from a…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
The theoretical description of the nanostructured Pb(Fe1/2Ta1/2)x(Zr1/2Ti1/2)1-xO3 (PFTx-PZT(1-x)) and Pb(Fe1/2Nb1/2)x(Zr1/2Ti1/2)1-xO3 (PFNx-PZT(1-x)) intriguing ferromagnetic, ferroelectric and magnetoelectric properties at temperatures…
Motivated by the colossal negative thermal expansion recently found in BiNiO$_3$, the valence transition accompanied by the charge transfer between the Bi and Ni sites is theoretically studied. We introduce an effective model for Bi-$6s$…
We use first-principles theory to predict that the application of uniaxial compressive strain leads to a transition from an antiferromagnetic insulator to a ferromagnetic half-metal phase in LaMnO$_3$. We identify the Q2 Jahn-Teller mode as…
We report the observation of a phase transition in a KTaO$_3$ crystal, corresponding to a paraelectric-to-ferroelectric transition. The crystal was placed inside a copper cavity to form a dielectric-loaded microwave cavity, and the…
Lithium doped sodium niobate is an ecofriendly piezoelectric material that exhibits a variety of structural phase transitions with composition and temperature. We have investigated the phase stabilities of an important composition…
We report x-ray scattering studies of short-range structural correlations and diffuse scattering in Nd0.5Sr0.5MnO3. On cooling, this material undergoes a series of transitions, first from a paramagnetic insulating (PI) to a ferromagnetic…
We report the observation of TEMPERATURE-INDUCED transitions between insulator, metal, and quantum-Hall behaviors for transport coefficients in the very dilute high mobility two-dimensional electron system in silicon. We consider the…
V2O3 is the prototype system for the Mott transition, one of the most fundamental phenomena of electronic correlation. Temperature, doping or pressure induce a metal to insulator transition (MIT) between a paramagnetic metal (PM) and a…
We report on the electronic and thermodynamic properties of the antiferromagnetic metal uranium mononitride with a N\'eel temperature $T_N\approx 53\,$K. The fabrication of microstructures from single crystals enables us to study the…
A second-principles effective interatomic potential is introduced for the prototypical perovskite CaTiO$_3$ (CTO), relying on a Taylor polynomial expansion of the Born-Oppenheimer energy surface around the cubic reference structure, in…
Understanding heat transport in low-dimensional and nano-architectured materials remains a central challenge in nonequilibrium statistical physics due to persistent deviations from Fourier's law. These deviations are driven by…
We report results of a comprehensive study of the phase transition at T_N (~643 K) as a function of particle size in multiferroic BiFeO3 system. We employed electrical, thermal, and temperature dependent X-ray diffraction (XRD) studies in…
We succeeded in remarkably nice theoretical description of the temperature dependence of the paramagnetic susceptibility of Ba$_2$YMoO$_6$ in the whole temperature range as originating from the atomic-scale discrete electronic structure of…
We report investigation of structural phase transitions in technologically important material sodium niobate as a function of temperature on heating over 300-1075 K. Our high resolution powder neutron diffraction data show variety of…
This study explores the pressure evolution of the double perovskite Ba$_2$NiTeO$_6$ by employing experimental and computational techniques. For the study of structural and vibrational properties, synchrotron X-ray diffraction (XRD) and…
We study correlation effects and temperature dependencies in the electronic structure of thin ferromagnetic local-moment films. In a first step the Kondo-lattice model is investigated as a candidate for a proper representation of…