Assessing exchange-correlation functionals for elasticity and thermodynamics of α-ZrW2O8: A density functional perturbation theory study
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.03.025
Abstract: Abstract Elastic and thermodynamic properties of negative thermal expansion (NTE) α -ZrW 2 O 8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic… read more here.
Keywords: density functional; functional perturbation; thermodynamics; correlation functionals ... See more keywords
High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses
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DOI: 10.1038/s41524-020-0337-2
Abstract: Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoelectric, and dielectric properties of inorganic materials by combining high-throughput… read more here.
Keywords: density functional; piezoelectric dielectric; functional perturbation; throughput density ... See more keywords
Phase transitions of titanite CaTiSiO 5 from density functional perturbation theory
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review Materials"
DOI: 10.1103/physrevmaterials.2.023602
Abstract: Phonon dispersion of titanite ${\mathrm{CaTiSiO}}_{5}$ has been calculated using the variational density functional perturbation theory. The experimentally known out-of-center distortion of the Ti atom is confirmed. The distortion is associated with a ${B}_{u}$ mode that… read more here.
Keywords: chain; density functional; functional perturbation; perturbation theory ... See more keywords