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Register a new userInelastic Neutron Scattering Studies of Phonon Spectra and Simulations in Tungstates, AWO4 (A = Ba, Sr, Ca and Pb)
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Lattice dynamics and high pressure phase transitions in AWO4 (A = Ba, Sr, Ca and Pb) have been investigated using inelastic neutron scattering experiments, ab-initio density functional theory calculations and extensive molecular dynamics simulations. The vibrational modes that are internal to WO4 tetrahedra occur at the highest energies consistent with the relative stability of WO4 tetrahedra. The neutron data and the ab-initio calculations are found to be in excellent agreement. The neutron and structural data are used to develop and validate an interatomic potential model. The model is used for classical molecular dynamics simulations to study their response to high pressure. We have calculated the enthalpies of the scheelite and fergusonite phases as a function of pressure, which confirms that the scheelite to fergusonite transition is second order in nature. With increase in pressure, there is a gradual change in the AO8 polyhedra, while there is no apparent change in the WO4 tetrahedra. We found that that all the four tungstates amorphize at high pressure. This is in good agreement with available experimental observations which show amorphization at around 45 GPa in BaWO4 and 40 GPa in CaWO4. On amorphization, there is an abrupt increase in the coordination of the W atom while the bisdisphenoids around A atom are considerably distorted. The pair correlation functions of the various atom pairs corroborate these observations. Our observations aid in predicting the pressure of amorphization in SrWO4 and PbWO4, which have not been experimentally reported.
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Sodium niobate (NaNbO3) exhibits most complex sequence of structural phase transitions in perovskite family and therefore provides as excellent model system for understanding the mechanism of structural phase transitions. We report temperature dependence of inelastic neutron scattering measurements of phonon densities of states in sodium niobate. The measurements are carried out in various crystallographic phases of this material at various temperatures from 300 K to 1048 K. The phonon spectra exhibit peaks centered around 19, 37, 51, 70 and 105 meV. Interestingly, the peak around 70 meV shifts significantly towards lower energy with increasing temperature, while the other peaks do not exhibit an appreciable change. The phonon spectra at 783 K show prominent change and become more diffusive as compared to those at 303 K. In order to better analyze these features, we have performed first principles lattice dynamics calculations based on the density functional theory. The computed phonon density of states is found to be in good agreement with the experimental data. Based on our calculation we are able to assign the characteristic Raman modes in the antiferroelectric phase to the A1g symmetry, which are due to the folding of the T (w=95 cm-1) and delta(w=129 cm-1) points of the cubic Brillouin zone.
Spin waves in the the rare earth orthorferrite YFeO$_3$ have been studied by inelastic neutron scattering and analyzed with a full four-sublattice model including contributions from both the weak ferromagnetic and hidden antiferromagnetic orders. Antiferromagnetic (AFM) exchange interactions of $J_1 = -4.23 pm 0.08$ (nearest-neighbors only) or $J_1 = -4.77 pm 0.08$ meV and $J_2 = -0.21 pm 0.04$ meV lead to excellent fits for most branches at both low and high energies. An additional branch associated with the hidden antiferromagnetic order was observed. This work paves the way for studies of other materials in this class containing spin reorientation transitions and magnetic rare earth ions.
In this paper, we employ CASTEP based on DFT (density functional theory) calculations to investigate various physical properties of BaVO3, SrVO3, CaVO3 and PbVO3. The elastic constants, bulk modulus, Shear modulus, Youngs modulus, Pughs ratio, Poissons ratio, Vickers hardness, universal anisotropy index and Peierls stress are calculated to rationalize the mechanical behavior of the aforementioned compounds. The study of electronic band structure and density of states (DOS) reveal the strong evidence of metallic behavior for all the perovskites. The analysis of bonding properties exhibits the existence of covalent, ionic and metallic bonds. The optical properties of AVO3 have been carried out and are discussed in this paper as well. The analysis of phonon property implies the dynamical stability of BaVO3 but not for SrVO3, CaVO3 and PbVO3. The values of Debye temperature and minimum thermal conductivity imply that only PbVO3 compound has potential to be used as TBC material.
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Saket Asthana
, D. Bahadur (Department of Metallurgical Engineering andn Materials Science
, Indian Institute of Technology
2004
Magnetic and transport properties of (Pr1/3Sm2/3)2/3A1/3MnO3 (A = Ca, Sr and Ba) compounds, prepared by the citrate gel route, have been investigated. These compounds are found to crystallize in the orthorhombic structure. Charge ordering transport behavior is indicated only in Ca-substituted compound. The Sr- and Ba-substituted compounds show metal-insulator transition and semiconducting-like behavior, respectively. The magnetoresistance is highest in the Ba substituted compound. All the three samples show irreversibility in magnetization as a function of temperature in zero-field cooled (ZFC) and field cooled (FC) plots. The non-saturating magnetization, even at 5K and 4 Tesla field, are observed in Ca as well Ba-substituted compounds.
Ba2Ti2Fe2As4O is a self-doped superconductor exhibiting a Tc ~ 21.5 K and containing, distinctively with respect to other Fe-based superconductors, not only [Fe2As2] layers but also conducting [Ti2O] sheets. This compound exhibits a transition at T* ~ 125 K which has tentatively been assigned in the literature to a possible density-wave order. However, the nature of this density wave (whether it is a charge- or spin-induced) is still under debate. Magnetism in Ba2Ti2Fe2As4O has never been experimentally confirmed, which raises the question whether this superconductor might be non-magnetic or exhibiting a very weak magnetism. Here, we report evidence from inelastic neutron scattering (INS) measurements and ab initio calculations of phonon spectra pointing towards absence of magnetism in Ba2Ti2Fe2As4O. The INS measurements did not reveal any noticeable change of the phonon spectra across Tc, neither could magnetic effects be observed within the accessible (Q, E) space, setting Ba2Ti2Fe2As4O as an unconventional superconductor. The effect of magnetism on describing phonon spectra was further investigated by performing ab initio calculations. In this context, non-magnetic calculations reproduced well the measured phonon spectra. Therefore, our results indicate a non-magnetic and unconventional character of the superconductor Ba2Ti2Fe2As4O.
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