Related papers: Ordering and phonons in Ba$_3$CaNb$_{2}$O$_9$ comp…
By means of neutron powder diffraction, we investigated the effect of the polar Bi$^{3+}$ ion on the magnetic ordering of the Mn$^{3+}$ ions in BiMn$_3$Mn$_4$O$_{12}$, the counterpart with \textit{quadruple} perovskite structure of the…
The layered manganese oxides LnBaMn1.96Fe0.04Oy (Ln=Y, Gd, Sm, Nd, Pr, La) have been synthesized for y=5, 5.5 and 6. In the oxygen-saturated state (y=6) they exhibit the charge and orbital order at ambient temperature for Ln=Y, Gd, Sm, but…
Defective chalcopyrites have recently emerged as promising thermoelectric materials because their ordered intrinsic vacancies can profoundly reshape both lattice dynamics and electronic structure. Here, we present a comprehensive…
Polarized Raman scattering and infrared reflection spectra of hexagonal HoMnO$_3$ single crystals in the temperature range 10-300 K are reported. Group-theoretical analysis is performed and scattering selection rules for the second order…
Shaping crystal structure with light is an enduring goal of physics and materials engineering. Here we present calculations in candidate materials selected by symmetry that allow light-induced spatiotemporal parametric instabilities. We…
Ordering in realistic elongated box-shape crystals of the molecular magnet Mn_12 Ac is investigated with the site-resolved mean-field approximation that does not assume a uniform ordering. It is shown that ferromagnetic ordering should not…
This study investigates the changes of magnetic ordering temperature via nano- and mesoscale structural features in an iron arsenide. Although magnetic ground states in quantum materials can be theoretically predicted from known crystal…
We show, for the first time, how to calculate photonic band structures for metals and other dispersive systems using an efficient Order N scheme. The method is applied to two simple periodic metallic systems where it gives results in close…
Ordering process of stripe order in La{2-x}Sr{x}NiO{4} with x being around 1/3 was investigated by neutron diffraction experiments. When the stripe order is formed at high temperature, incommensurability \epsilon of the stripe order has a…
We have carried out temperature and pressure-dependent Raman and x-ray measurements on single crystals of Tb$_2$Ti$_2$O$_7$. We attribute the observed anomalous temperature dependence of phonons to phonon-phonon anharmonic interactions. The…
In this paper, an efficient computational material design approach (cluster expansion) is employed for the ferroelectric $PbTiO_3$/$SrTiO_3$ system. Via exploring a conguration space including over $3 \times 10^6$ candidates, two special…
We report a comparative study of temperature-dependent photoluminescence and structural dynamics of two perovskite semiconductors, the chalcogenide BaZrS$_3$ (BZS) and the halide CsPbBr$_3$ (CPB). These materials have similar crystal…
The short-range organization around Ni atoms in orthorhombic $R$NiO$_{3}$ ($R$=Pr,Nd,Eu) perovskites has been studied over a wide temperature range by Ni K-edge x-ray absorption spectroscopy. Our results demonstrate that two different Ni…
Structural phase transitions in the organic inorganic metal halide perovskites are driven via rearrangement of methylammonium cation and distortion in the PbX6 octahedra. Compositional tuning is usually incorporated for suppression 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 have carried out temperature-dependent x-ray diffraction and Raman scattering experiments on powder $Cs_3Bi_2Br_9$. Trigonal to monoclinic structural transition at around 95 K is discussed and shown to be driven by the softening of the…
Inelastic light scattering spectra of Bi_2Se_3 and Sb_2Te_3 single crystals have been measured over the temperature range from 5 K to 300 K. The temperature dependence of dominant A^{2}_{1g} phonons shows similar behavior in both materials.…
In our recent paper [Phys. Rev. B 65, 075316 (2002)], the selection rules for the Raman scattering in spherical nanocrystals are analyzed. Here we show, that a physically expedient choice of the coordinate system, related to the…
Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide B$_{13}$C$_{2}$ has been a controversial topic in the field of icosahedral boron-rich solids. We demonstrate that this…
The polarized Raman spectra of orthorhombic RMnO3 series (R=La,Pr,Nd,Sm,Eu,Gd,Tb,Dy,Ho,Y) were studied at room temperature. The variation of phonon frequencies with R ionic radius rR as a whole confirms the commonly accepted Raman line…