Speaker
Laurent Bellaiche
physics department,University of Arkansas
Date＆Time
2022.01.11（Tue）AM 8:30
Location
Aoqing Tang Building B521
Abstract
Density functional theory and the related first-principle methods provide us an excellent toolkit for understanding physical phenomena in condensed matter and designing novel materials. In the field of ferroics (e.g., ferroelectrics, antiferroelectrics and multiferroics), first-principle calculations have gain great success to interpret e.g., the origin of ferroelectricity, magnetism and magnetoelectric couplings, and to predict a sequence of materials such as room-temperature multiferroics. However, first-principle calculation seems powerless to treat mesoscopic-scale phenomena of ferroics -- for example, domain wall dynamics -- involving large supercells. Developing atomistic approaches based on first-principle calculations are thus highly desired. This talk will review (1) the main ideas behind the construction of atomistic first-principle-based approaches that allow to treat supercells containing up to 1 million atoms at finite temperature; and (2) many of their applications to investigate or reveal complex phenomena in ferroelectrics, antiferroelectrics and multiferroics.
