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cond-mat.mtrl-sci2020★ 11 cited
Strain game revisited for complex oxide thin-films: Substrate-film thermal expansion mismatch in PbTiO
Ethan T. Ritz, Nicole A. Benedek
The sensitivity of materials properties, particularly those of perovskite oxides, to epitaxial strain has been exploited to great advantage to create materials with new or enhanced…
cond-mat.mtrl-sci2019★ 52 cited
Thermal Expansion in Insulating Solids From First Principles
Ethan T. Ritz, Sabrina J. Li, Nicole A. Benedek
In this Tutorial, we describe the use of the quasiharmonic approximation and first-principles density functional theory (DFT) to calculate and analyze the thermal expansion of insu…
cond-mat.mtrl-sci2018
Interplay between phonons and anisotropic elasticity drives negative thermal expansion in PbTiO
Ethan T. Ritz, Nicole A. Benedek
We use first-principles theory to show that the ingredients assumed to be essential to the occurrence of negative thermal expansion (NTE) -- rigid unit phonon modes with negative G…