Bulletin of the American Physical Society

APS March Meeting 2021

Volume 66, Number 1

Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA

Session Index

Session J56: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors

Focus Session Live

Show Abstracts

Sponsoring Units: DMP DCOMP
Chair: Michele Kotiuga, Ecole Polytechnique Federale de Lausanne

Tuesday, March 16, 2021 3:00PM - 3:36PM Live		J56.00001: Computational discovery of ultra-wide-band-gap semiconductors Invited Speaker: Emmanouil Kioupakis
Tuesday, March 16, 2021 3:36PM - 3:48PM Live		J56.00002: Ab initio thermodynamics of transition metal oxides for thermochemical energy storage. Suzanne Wallace, Ambroise van Roekeghem, Anton Bochkarev, Javier Carrasco, Alexander Shapeev, Natalio Mingo
Tuesday, March 16, 2021 3:48PM - 4:00PM Live		J56.00003: Rational design of bismuth-based oxide double-perovskite semiconductors with large band-gap tunability Arashdeep Thind, Charlie Loitman, ZHAOHAN ZHANG, Steven Hartman, Ghanshyam Pilania, Rohan Mishra
Tuesday, March 16, 2021 4:00PM - 4:12PM Live		J56.00004: Prospects for High Carrier Mobility in the Cubic Germanates Andrew Rowberg, Karthik Krishnaswamy, Chris Van de Walle
Tuesday, March 16, 2021 4:12PM - 4:24PM Live		J56.00005: Prediction of New Ferroelectric Clathrate and Polar Oxynitrides Ronald Cohen, Li Zhu, Hiroyuki Takenaka, Timothy A Strobel
Tuesday, March 16, 2021 4:24PM - 4:36PM Live		J56.00006: Accelerated search for novel ferroelectric materials Ramon Frey, Aria Mansouri, Bastien Grosso, Nicola A. Spaldin
Tuesday, March 16, 2021 4:36PM - 4:48PM Live		J56.00007: A MoON Race: Computational Design of a Heteroanionic Metal-Insulator Transition Compound Molybdenum Oxynitride Lauren Walters, Nathan J Szymanski, Danilo Puggioni, James M Rondinelli
Tuesday, March 16, 2021 4:48PM - 5:00PM Live		J56.00008: Quantifying the stability of the anion ordering in SrVO₂H Masayuki Ochi, Kazuhiko Kuroki
Tuesday, March 16, 2021 5:00PM - 5:12PM Live		J56.00009: Conductivity, elastic moduli and phase transitions in the Li10GeP2O12 solid-state electrolyte from first-principles molecular dynamics Giuliana Materzanini, Leonid Kahle, Aris Marcolongo, Nicola Marzari
Tuesday, March 16, 2021 5:12PM - 5:24PM Live		J56.00010: Insight into the energetics and properties of oxyfluorides through anion ordering Richard Saballos, James M Rondinelli
Tuesday, March 16, 2021 5:24PM - 5:36PM Live		J56.00011: The linear electro-optical effect in thin oxide films Alexander Demkov, Ali Hamze, Wente Li, Therese Paoletta, Kurt Fredrickson

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Bulletin of the American Physical Society

APS March Meeting 2021

Volume 66, Number 1

Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA

Session Index

Session J56: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors

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