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cond-mat.mtrl-sci2018
Substrate-Controlled Magnetism: Fe nanowires on vicinal Cu surfaces
Daniel Hashemi, Michael Waters, Valeriy S. Stepanyuk +2
Here we present a novel approach to control magnetic interactions in atomic-scale nanowires. Our ab initio calculations demonstrate the possibility to tune magnetic properties of F…
cond-mat.mtrl-sci2017
Semiclassical Model for Calculating Exciton and Polaron Pair Energetics at Interfaces
Michael J. Waters, Daniel Hashemi, John Kieffer
Exciton and polaron pair dissociation is a key functional aspect of photovoltaic devices. To improve upon the current state of interfacial transport models, we augment the existing…
cond-mat.mtrl-sci2017
Predictive Simulations for Tuning Electronic and Optical Properties of SubPc Derivatives
Michael J. Waters, Daniel Hashemi, Guangsha Shi +2
Boron subphthalocyanine chloride is an electron donor material used in small molecule organic photovoltaics with an unusually large molecular dipole moment. Using first-principles…