Investigation of structural, electronic and elastic properties of matlockite-type SrFI under high pressure: An Ab-initio study

Öztürk, Hülya; Güzel, Yılaydın; Kürkçü, Cihan

doi:10.1016/j.ssc.2021.114399

Cited by 2 publications

(2 citation statements)

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“… a Reference . b Reference . c Ref expt–Brillouin scattering. d Ref expt–ultrasonic pulse. e Reference . f Reference . g Reference . h Reference . i Reference . j Ref expt–ultrasonic pulse. k Ref expt–Brillouin scattering. …”

Section: Resultsmentioning

confidence: 99%

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Highly Anisotropic to Isotropic Nature and Ultralow Out-of-Plane Lattice Thermal Conductivity of Layered PbClF-Type Materials

Rakesh Roshan,

Yedukondalu,

Rajaboina

et al. 2024

Inorg. Chem.

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Materials with an extreme lattice thermal conductivity (κ l ) are indispensable for thermal energy management applications. Layered materials provide an avenue for designing such functional materials due to their intrinsic bonding heterogeneity. Therefore, a microscopic understanding of the crystal structure, bonding, anharmonic lattice dynamics, and phonon transport properties is critically important for layered materials. Alkaline-earth halofluorides exhibit anisotropy from their layered crystal structure, which is strongly determined by axial bond(s), and it is attributed to the large axial ratio (c/a > 2) for CaBrF, CaIF, and SrIF, in which Br/I acts as a rattler, as evidenced from potential energy curves and phonon density of states. The low axial (c/a) ratio leads to relatively isotropic κ l values in the BaXF (X = Cl, Br, I) series. MXF (M = Ca, Sr, Ba) compounds exhibit highly anisotropic (a large phonon transport anisotropy ratio of 10.95 for CaIF) to isotropic (a small phonon transport anisotropy ratio of 1.49 for BaBrF) κ l values despite their iso-structure. Moreover, ultralow κ l (<1 W/m K) values have been predicted for CaBrF, CaIF, and SrIF in the out-of-plane direction due to weak van der Waals (vdWs) bonding. Overall, this comprehensive study on MXF compounds provides insights into designing low κ l layered materials with a large axial ratio by fine-tuning out-of-plane bonding from ionic to vdWs bonding.

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Section: Resultsmentioning

confidence: 99%

“… a C v values are given at 300 K and κ l values are given at 300 and 900 K. b Reference . c Reference . d Reference . e Reference . f Reference . g Reference . h Reference . i Reference . …”

Section: Resultsmentioning

confidence: 99%