Related papers: Unusual Low-Energy Phonon Dynamics in the Negative…
ZrW$_{2}$O$_{8}$ is the prototypical example of a material exhibiting negative thermal expansion (NTE). It is now widely accepted that in ZrW$_{2}$O$_{8}$, and in many other framework materials exhibiting NTE, a collection of low energy…
We report ab-inito density functional theory calculation of phonons in cubic phase of ZrW2O8 in the entire Brillouin zone and identify specific anharmonic phonons that are responsible for large negative thermal expansion (NTE) in terms of…
Negative thermal expansion in ZrW2O8 was investigated using a flexibility analysis of ab-initio phonons. It was shown that no previously proposed mechanism adequately describes the atomic-scale origin of negative thermal expansion in this…
The hydration and ammonization of ZrW2O8 is known to lead to positive and negative thermal expansion behaviour respectively. We report ab-initio calculations to understand this anomalous behaviour. We identify the crucial low energy phonon…
Anomalous thermal expansion behaviour of several open frame-work compounds has been extensively investigated using the techniques of inelastic neutron scattering and lattice dynamics. These compounds involve increasing level of structural…
Recently, huge uniaxial negative thermal expansion (NTE) along a $c$-axis has been observed in transition-metal ($Tr$) zirconides $Tr$Zr$_{2}$ with a tetragonal CuAl$_{2}$-type structure. In a recent study on FeZr$_{2}$ [M. Xu et al., Nat.…
In order to identify and quantitatively analyze the anharmonicity of phonons relevant to the anomalous thermal expansion in the Ih phase of ice, we performed neutron inelastic scattering measurements of the phonon spectrum as a function of…
Zn(CN)2 and Ni(CN)2 are known for exhibiting anomalous thermal expansion over a wide temperature range. The volume thermal expansion coefficient for the cubic, three dimensionally connected material, Zn(CN)2, is negative ({\alpha}V = -51 x…
The thermal expansion behavior of metal fluorides can be tuned by choosing appropriate metal cation. We present ab-initio lattice dynamical studies on the metal fluorides (CaZrF6, MgZrF6 and SrZrF6) and identify the anharmonic phonon modes…
Zn(CN)2 is known to have an isotropic negative thermal expansion (NTE) coefficient (about -51 x 10-6 K-1) over 10-370 K that is twice as large as that of ZrW2O8. We have measured the pressure dependence of the phonon spectra up to 30 meV…
A simulation study of negative thermal expansion in Y2W3O12 was carried out using calculations of phonon dispersion curves through the application of density functional perturbation theory. The mode eigenvectors were mapped onto flexibility…
We investigate detailed lattice dynamics of copper halides CuX (X=Cl, Br, I) using neutron inelastic scattering measurements and ab-initio calculations aimed at a comparative study of their thermal expansion behavior. We identify the low…
We report on TmMnO3 far infrared emissivity and reflectivity spectra from 1910 K to 4 K. At the highest temperature the number of infrared bands is lower than that predicted for centrosymmetric P63/mmc (D6h4) (Z=2) space group due high…
We report on the structural and spectroscopic characterization of the multiferroic Fe$_2$Mo$_3$O$_8$. Synchrotron x-ray and neutron diffraction, as well as thermal expansion measurements reveal a lattice anomaly at $T_{\mathrm{N}}\simeq…
The negative thermal expansion (NTE) compound ZrW2O8 has been well-studied because it remains cubic with a nearly constant, isotropic NTE coefficient over a broad temperature range. However, its elastic constants seem just as strange as its…
ZrW2O8 exhibits isotropic negative thermal expansions over its entire temperature range of stability, yet so far its physical properties and mechanism have not been fully addressed. In this article, the electronic structure, elastic,…
We present temperature dependent inelastic neutron scattering measurments, accompanied byab-initio calculations of phonon spectra and elastic properties as a function of pressure to understand anharmonicity of phonons and to study the…
The detailed temperature dependence of the infrared-active mode in Fe$_{1.03}$Te ($T_N\simeq 68$ K) and Fe$_{1.13}$Te ($T_N\simeq 56$ K) has been examined, and the position, width, strength, and asymmetry parameter determined using an…
We report on near normal far- and mid-infrared emission and reflectivity of NdMnO3 perovskite from room temperature to sample decomposition above 1800 K. At 300 K the number infrared active phonons is in close agreement with the 25…
We report on the phonon spectrum of Ba3Cr2O8 determined by infrared spectroscopy, and on specific heat measurements across the Jahn-Teller transition in magnetic fields up to 9 T. Phonon modes split below the Jahn-Teller transition, which…