Pressure-induced spin transitions in garnets
نویسندگان
چکیده
منابع مشابه
Pressure-induced structural and spin transitions of Fe3S4
Greigite (Fe3S4), isostructural with Fe3O4 has recently attracted great scientific interests from material science to geology due to its complicated structure and electronic and magnetic configurations. Here, an investigation into the structural, magnetic and electronic properties of Fe3S4 under high pressure has been conducted by first-principle calculations based on density functional theory....
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Transparent ceramics are important for scientific and industrial applications because of the superior optical and mechanical properties. It has been suggested that optical transparency and mechanical strength are substantially enhanced if transparent ceramics with nano-crystals are available. However, synthesis of the highly transparent nano-crystalline ceramics has been difficult using convent...
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Recent theoretical simulations using density functional theory (DFT) and novel low temperature high energy x-ray diffraction experiments clearly show the existence of a high pressure morphotropic phase boundary (MPB) in pure PbTiO(3). The experiments show a richer phase diagram than the simulations, with multiple monoclinic phases (Pm and Cm) in the MPB region. In this paper we examine the MPB ...
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The stability of MgH2 has been studied up to 20 GPa using density-functional total-energy calculations. At ambient pressure alpha-MgH2 takes a TiO2-rutile-type structure. alpha-MgH2 is predicted to transform into gamma-MgH2 at 0.39 GPa. The calculated structural data for alpha- and gamma-MgH2 are in very good agreement with experimental values. At equilibrium the energy difference between these...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations and Advances
سال: 2019
ISSN: 2053-2733
DOI: 10.1107/s2053273319092970