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Magnetism of (LaCoO)+(LaTiO) superlattices with
Alex Taekyung Lee, Sohrab Ismail-Beigi
LaCoO provides a poignant example of a transition metal oxide where the cobalt cations display multiple spin states and spin transitions and which continues to garner substanti…
Complex time, shredded propagator method for large-scale GW calculations
Minjung Kim, Glenn J. Martyna, Sohrab Ismail-Beigi
The GW method is a many-body electronic structure technique capable of generating accurate quasiparticle properties for realistic systems spanning physics, chemistry, and materials…
Causes of ferroelectricity in HfO-based thin films: An perspective
Mehmet Dogan, Nanbo Gong, Tso-Ping Ma +1
We present a comprehensive first principles study of doped hafnia in order to understand the formation of the ferroelectric orthorhombic [001] grains. Assuming that tetragonal grai…
Ferroelectric ZrO monolayers as buffer layers between SrTiO and Si
Mehmet Dogan, Sohrab Ismail-Beigi
A monolayer of ZrO has recently been grown on the Si(001) surface and shown to have ferroelectric properties, which signifies the realization of the lowest possible thickness…
Theory of Ferroelectric ZrO Monolayers on Si
Mehmet Dogan, Sohrab Ismail-Beigi
We use density functional theory and Monte Carlo lattice simulations to investigate the structure of ZrO monolayers on Si(001). Recently, we have reported on the experimental…