Investigations of optical and thermoelectric response of direct band gap Ca3XO (X = Si, Ge) anti-perovskites stabilized in cubic and orthorhombic phases
Sign Up to like & getrecommendations! Published in 2018 at "Indian Journal of Physics"
DOI: 10.1007/s12648-018-1177-5
Abstract: We predict the phase dependent electronic properties for elaborating the optical and thermoelectric behaviors of both cubic (Pm-3m) and orthorhombic (Pbnm) Ca3XO (X = Si, Ge) antiperovskites using first-principles density functional theory (DFT) computations. The mBJ functional… read more here.
Keywords: direct band; cubic orthorhombic; band gap; optical thermoelectric ... See more keywords
Optical study of cubic, and orthorhombic structures of XCaCl 3 (X = K, Rb) compounds: Comparative Ab initio calculations
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DOI: 10.1016/j.ijleo.2018.03.128
Abstract: Abstract The study predicts the optical properties of cubic and orthorhombic structures of XCaCl3 (X = K, Rb) perovskite compounds through electronic band structure computation within the framework of density functional theory (DFT). The ground state functions… read more here.
Keywords: optical study; cubic orthorhombic; optical properties; study ... See more keywords
Theoretical study of YFe2Hx (x = 0–5): A comparison between cubic and orthorhombic phases
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Magnetism and Magnetic Materials"
DOI: 10.1016/j.jmmm.2018.03.033
Abstract: Abstract The stability of binary intermetallic Laves phase YFe 2 and its hydride YFe 2 H x ( x = 0–5) are studied using first-principles calculation. Accompanied with the analysis of the hydrogen binding energy and… read more here.
Keywords: cubic orthorhombic; theoretical study; study yfe2hx; orthorhombic phases ... See more keywords
Structure and Lattice Dynamics of MF2 (M = Ca, Sr, Ba, Pb) in Cubic and Orthorhombic Phases: The ab initio Calculations
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DOI: 10.1134/s1063783419010062
Abstract: The MF2 (M = Ca, Sr, Ba, Pb) crystals undergo a structural phase transition from the cubic to the orthorhombic phase in a range of 1–10 GPa. Although the cubic fluorites are well studied experimentally,… read more here.
Keywords: cubic orthorhombic; orthorhombic phases; structure lattice; lattice dynamics ... See more keywords