Density functional study of elastic and thermal properties of cubic mercury-zinc-chalcogenide ternary alloys
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DOI: 10.1007/s12034-020-02236-x
Abstract: First principle calculations of elastic and thermal properties of zinc-blende specimens within Hg x Zn 1– x S, Hg x Zn 1− x Se and Hg x Zn 1− x Te ternary systems are executed.… read more here.
Keywords: elastic thermal; density functional; study elastic; functional study ... See more keywords
First principle calculations of structural, electronic and magnetic properties of cubic GdCrO3 Perovskite
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DOI: 10.1007/s12648-018-1174-8
Abstract: The structural, electronic and magnetic properties of the cubic GdCrO3 perovskite are investigated by mean the full-potential linearized augmented plane wave method based on the density functional theory. We have used three approximations: the generalized… read more here.
Keywords: cubic gdcro3; structural electronic; gdcro3 perovskite; magnetic properties ... See more keywords
First-principles study of structural, mechanical, and thermodynamic properties of cubic Y2O3 under high pressure
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DOI: 10.1016/j.ceramint.2016.11.176
Abstract: Abstract The structural, mechanical, and thermodynamic properties of cubic Y 2 O 3 crystals at different hydrostatic pressures and temperatures are systematically investigated based on density functional theory within the generalized gradient approximation. The calculated… read more here.
Keywords: thermodynamic properties; mechanical thermodynamic; properties cubic; structural mechanical ... See more keywords
Structural Properties of Cubic Sets in Regular LA-semihypergroups
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DOI: 10.1016/j.fiae.2017.03.005
Abstract: Abstract In this article we characterize the regular LA-semihypergroups in terms of -cubic (left, right, two sided, bi, generalized bi, interior, quasi)-hyperideals of LA-semihypergroups. Meanwhile, some illustrative examples are given to show the rationality of… read more here.
Keywords: structural properties; cubic sets; regular semihypergroups; sets regular ... See more keywords
Thermo-mechanical properties of cubic lanthanide oxides
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DOI: 10.1016/j.tsf.2018.01.063
Abstract: This contribution investigates the effect of the addition of the Hubbard U parameter on the electronic structural and mechanical properties of cubic (C-type) lanthanide sesquioxides (Ln2O3). Calculated Bader's charges confirm the ionic character of Ln–O… read more here.
Keywords: reduction; thermo mechanical; cubic lanthanide; mechanical properties ... See more keywords
First-principles analysis of the structural, electronic, and elastic properties of cubic organic-inorganic perovskite HC(NH 2 ) 2 PbI 3
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DOI: 10.1088/1674-1056/26/10/106301
Abstract: The structural, electronic, and elastic properties of cubic HC(NH2)2PbI3 perovskite are investigated by density functional theory using the Tkatchenko–Scheffler pairwise dispersion scheme. Our relaxed lattice parameters are in agreement with experimental data. The hydrogen bonding… read more here.
Keywords: structural electronic; electronic elastic; properties cubic; elastic properties ... See more keywords