Bulletin of the American Physical Society
APS March Meeting 2018
Volume 63, Number 1
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session L09: Dielectric and Ferroic Oxides - Nanostructures and Surface
11:15 AM–2:15 PM,
Wednesday, March 7, 2018
LACC
Room: 301A
Sponsoring
Unit:
DMP
Chair: Seiji Kojima, University of Tsukuba
Abstract ID: BAPS.2018.MAR.L09.13
Abstract: L09.00013 : Role of dimensionality on thermodynamic properties in layered calcium titanates*
2:03 PM–2:15 PM
Presenter:
Nathan Koocher
(Northwestern University)
Authors:
Nathan Koocher
(Northwestern University)
Liang-Feng Huang
(Northwestern University)
James Rondinelli
(Northwestern University)
Negative thermal expansion of materials is important for applications such as the fabrication and operation of miniature electronic devices and optical systems. Previously, it was shown that Ca3Ti2O7 with the layered Rudlesden-Popper (RP) structure (n=2 member of An+1BnO3n+1) exhibits pressure-tunable negative thermal expansion and pressure-independent softening of the bulk modulus due to a quasi-two-dimensional vibration [Huang et al, Phys. Rev. Lett. 117, 115901 (2016)]. Here, we evaluate the structural, lattice dynamical, and thermodynamic properties with layer thickness n=1,2,3, and ∞, in the calcium titanate family using the self-consistent quasi-harmonic approximation within density functional theory. This allows us to formulate layer thickness dependent models of the anharmonic lattice properties that may be used for property design in other chemistries.
*This work was funded by the National Science Foundation through grant no. DMR-1420620
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2018.MAR.L09.13
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