2013
DOI: 10.1016/j.commatsci.2013.04.053
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Ab initio study of structural, electronic and thermodynamic properties of tungstate double perovskites Ba2MWO6 (M=Mg, Ni, Zn)

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Cited by 56 publications
(15 citation statements)
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“…The sharp diffraction peaks in the XRD pattern reveal smooth crystallization of the material in the cubic phase with space group Fm3m. The calculated average lattice parameters (a ¼ b ¼ c ¼ 8.125 Å) show good agreement with the standard (8.118 Å), experimentally (8.136 Å), [38] and theoretically (8.110 [28] and 8.0187 Å [29] ) calculated values in earlier reported works. No observable change is seen in the XRD patterns of doped samples, which indicates that RE (RE ¼ Ce 3þ , Eu 3þ , and Dy 3þ ) ions with said concentrations are well incorporated in the host matrix, with no significant influence on the crystal structure.…”
Section: X-ray Diffraction (Xrd) Analysis and Crystal Structuresupporting
confidence: 87%
“…The sharp diffraction peaks in the XRD pattern reveal smooth crystallization of the material in the cubic phase with space group Fm3m. The calculated average lattice parameters (a ¼ b ¼ c ¼ 8.125 Å) show good agreement with the standard (8.118 Å), experimentally (8.136 Å), [38] and theoretically (8.110 [28] and 8.0187 Å [29] ) calculated values in earlier reported works. No observable change is seen in the XRD patterns of doped samples, which indicates that RE (RE ¼ Ce 3þ , Eu 3þ , and Dy 3þ ) ions with said concentrations are well incorporated in the host matrix, with no significant influence on the crystal structure.…”
Section: X-ray Diffraction (Xrd) Analysis and Crystal Structuresupporting
confidence: 87%
“…''This asymmetry between the curvature at left and at right of the equilibrium volume is the origin of the volume dependence of h D and is the main reason behind the capability of the quasi-harmonic Debye model to predict the low temperature behavior of the crystal, including the V (T) dependency'' [37,38]. Our calculated results for the thermal properties, at room temperature, for CaMn 2 Ge 2 , YMn 2 Ge 2 and NdMn 2 Ge 2 ternary compounds are shown in Table 5.…”
Section: Resultsmentioning
confidence: 99%
“…A decrease of this type in D(T) with the increase in temperature, accompanied by an increase with the growth of pressure has been reported for materials of double perovskite-type. [31].…”
Section: Resultsmentioning
confidence: 99%