Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313830426> ?p ?o ?g. }
- W4313830426 abstract "Layered quaternary fluorochalcogenides with natural superlattice structures have received particular attention in the thermoelectric (TE) field due to their favorable electronic properties. However, further exploration of these materials in the TE field is hindered by the lack of studies on the lattice thermal transport properties. Here, we investigate the microscopic mechanism of lattice thermal transport in natural superlattice materials $mathrm{Ba}mathit{XY}mathrm{F}$ ($mathit{X}$ = Cu, Ag; $mathit{Y}$ = Se, Te) using first-principles calculations combined with self-consistent phonon theory, compressive sensing techniques, and Boltzmann transport equations. We consider three- and four-phonon scattering as well as temperature-driven phonon energy shifts due to quartic anharmonicity. We find that the strong quartic anharmonicity plays a crucial role in the lattice stability of BaCuSeF and BaCuTeF. Furthermore, the ${ensuremath{kappa}}_{mathrm{L}}$ of the four materials exhibits significant anisotropy due to different bonding types along the $a$($b$) and $c$ axes. The calculations indicate that the four materials have low lattice thermal conductivities ${ensuremath{kappa}}_{mathrm{L}}$, e.g., 0.85--$1.61phantom{rule{4pt}{0ex}}{mathrm{Wm}}^{ensuremath{-}1}{mathrm{K}}^{ensuremath{-}1}$ at 300 K. Additionally, the results exhibit that a reasonable ${ensuremath{kappa}}_{mathrm{L}}$ and corresponding temperature dependence can be obtained by considering the fully quartic anharmonicity. Our findings not only fill the gap in the lattice thermal transport research of natural superlattice materials, but also deepen a comprehensive understanding of the low ${ensuremath{kappa}}_{mathrm{L}}$ of natural superlattice materials." @default.
- W4313830426 created "2023-01-09" @default.
- W4313830426 creator A5008248106 @default.
- W4313830426 creator A5025085007 @default.
- W4313830426 creator A5045494622 @default.
- W4313830426 creator A5063829756 @default.
- W4313830426 creator A5065292743 @default.
- W4313830426 date "2023-01-09" @default.
- W4313830426 modified "2023-10-16" @default.
- W4313830426 title "Microscopic mechanism of low lattice thermal conductivity in natural superlattice materials <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>Ba</mml:mi><mml:mi>X</mml:mi><mml:mi>Y</mml:mi><mml:mi mathvariant=normal>F</mml:mi></mml:mrow></mml:math> ( <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi>X</mml:mi></mml:math> = Cu, Ag; <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi>Y</mml:mi></mml:math> = Se, Te) including fully quartic …" @default.
- W4313830426 cites W1550186202 @default.
- W4313830426 cites W1768028155 @default.
- W4313830426 cites W1834874251 @default.
- W4313830426 cites W1965904439 @default.
- W4313830426 cites W1970127494 @default.
- W4313830426 cites W1974851720 @default.
- W4313830426 cites W1981368803 @default.
- W4313830426 cites W1998004812 @default.
- W4313830426 cites W2007060407 @default.
- W4313830426 cites W2007395042 @default.
- W4313830426 cites W2018411175 @default.
- W4313830426 cites W2057235644 @default.
- W4313830426 cites W2070059498 @default.
- W4313830426 cites W2075833840 @default.
- W4313830426 cites W2083222334 @default.
- W4313830426 cites W2087698390 @default.
- W4313830426 cites W2093578448 @default.
- W4313830426 cites W2100007365 @default.
- W4313830426 cites W2111639451 @default.
- W4313830426 cites W2115841574 @default.
- W4313830426 cites W2152457228 @default.
- W4313830426 cites W2192189580 @default.
- W4313830426 cites W2194655718 @default.
- W4313830426 cites W2227355244 @default.
- W4313830426 cites W2735816806 @default.
- W4313830426 cites W2763119974 @default.
- W4313830426 cites W2765499981 @default.
- W4313830426 cites W2791278843 @default.
- W4313830426 cites W2803454997 @default.
- W4313830426 cites W2804630862 @default.
- W4313830426 cites W2886176300 @default.
- W4313830426 cites W2887930760 @default.
- W4313830426 cites W2890410085 @default.
- W4313830426 cites W2952834537 @default.
- W4313830426 cites W2955174464 @default.
- W4313830426 cites W2973192965 @default.
- W4313830426 cites W3006248342 @default.
- W4313830426 cites W3006415488 @default.
- W4313830426 cites W3042360751 @default.
- W4313830426 cites W3091080990 @default.
- W4313830426 cites W3106150533 @default.
- W4313830426 cites W3202016430 @default.
- W4313830426 cites W4200148744 @default.
- W4313830426 cites W4200469718 @default.
- W4313830426 cites W4207032142 @default.
- W4313830426 cites W4210905909 @default.
- W4313830426 cites W4220701268 @default.
- W4313830426 cites W4293249295 @default.
- W4313830426 doi "https://doi.org/10.1103/physrevb.107.024301" @default.
- W4313830426 hasPublicationYear "2023" @default.
- W4313830426 type Work @default.
- W4313830426 citedByCount "2" @default.
- W4313830426 countsByYear W43138304262023 @default.
- W4313830426 crossrefType "journal-article" @default.
- W4313830426 hasAuthorship W4313830426A5008248106 @default.
- W4313830426 hasAuthorship W4313830426A5025085007 @default.
- W4313830426 hasAuthorship W4313830426A5045494622 @default.
- W4313830426 hasAuthorship W4313830426A5063829756 @default.
- W4313830426 hasAuthorship W4313830426A5065292743 @default.
- W4313830426 hasConcept C105382558 @default.
- W4313830426 hasConcept C121332964 @default.
- W4313830426 hasConcept C130432447 @default.
- W4313830426 hasConcept C147724859 @default.
- W4313830426 hasConcept C191486275 @default.
- W4313830426 hasConcept C192562407 @default.
- W4313830426 hasConcept C202444582 @default.
- W4313830426 hasConcept C207365445 @default.
- W4313830426 hasConcept C24169881 @default.
- W4313830426 hasConcept C24890656 @default.
- W4313830426 hasConcept C26873012 @default.
- W4313830426 hasConcept C2781204021 @default.
- W4313830426 hasConcept C33923547 @default.
- W4313830426 hasConcept C62520636 @default.
- W4313830426 hasConcept C85725439 @default.
- W4313830426 hasConcept C97346530 @default.
- W4313830426 hasConcept C97355855 @default.
- W4313830426 hasConceptScore W4313830426C105382558 @default.
- W4313830426 hasConceptScore W4313830426C121332964 @default.
- W4313830426 hasConceptScore W4313830426C130432447 @default.
- W4313830426 hasConceptScore W4313830426C147724859 @default.
- W4313830426 hasConceptScore W4313830426C191486275 @default.
- W4313830426 hasConceptScore W4313830426C192562407 @default.
- W4313830426 hasConceptScore W4313830426C202444582 @default.
- W4313830426 hasConceptScore W4313830426C207365445 @default.
- W4313830426 hasConceptScore W4313830426C24169881 @default.
- W4313830426 hasConceptScore W4313830426C24890656 @default.
- W4313830426 hasConceptScore W4313830426C26873012 @default.
- W4313830426 hasConceptScore W4313830426C2781204021 @default.
- W4313830426 hasConceptScore W4313830426C33923547 @default.
- W4313830426 hasConceptScore W4313830426C62520636 @default.