|About this Abstract
||MS&T23: Materials Science & Technology
||Computational Discovery, Understanding, and Design of Multi-principal Element Materials
||Ab-Initio Investigation of Jahn-Teller Distortions within High Entropy Oxide Systems Using Recently Developed Meta-GGA Functionals
||Jacob Tyler Sivak, MaryKate Caucci, Saeed Almishal, Christina Rost, Ismaila Dabo, Jon-Paul Maria, Susan Sinnott
|On-Site Speaker (Planned)
||Jacob Tyler Sivak
High-entropy oxides (HEOs) are characterized by populating the cation sublattice with many elements at random which results in extreme chemical disorder at the atomic scale. Developing an understanding of the effect of this disorder on the resulting properties of HEOs is a necessary requirement for future functional property design yet remains difficult to determine experimentally. Here we focus on investigating Jahn-Teller (JT) distortions present within the prototypical Mg1/5Co1/5Ni1/5Cu1/5Zn1/5O rocksalt HEO as well as other HEO compositions and their effects on both structural and electronic properties using density functional theory. The strongly constrained and appropriately normed (SCAN) family of meta-generalized gradient approximation (meta-GGA) functionals are used to study these distortions, eliminating the need for empirically fitted corrections such as Hubbard U. Calculation results are compared to experimental observations of both thin film and bulk samples with collaborators within our interdisciplinary team at the Penn State MRSEC.