First principles calculation of formation energies of spin centers in wide-gap semiconductors

Cuneyt Sahin; Michael E. Flatté

doi:10.1117/12.2567169

20 August 2020 First principles calculation of formation energies of spin centers in wide-gap semiconductors

Cuneyt Sahin, Michael E. Flatté

Author Affiliations +

Proceedings Volume 11470, Spintronics XIII; 1147023 (2020) https://doi.org/10.1117/12.2567169
Event: SPIE Nanoscience + Engineering, 2020, Online Only

Abstract

We present the ab initio calculations of impurities in several systems with varying band gaps. First, we investigate rare-earth erbium in wide-gap semiconductor yttrium-oxide and silicon, and we report the defect formation energies for different charged states. We also derive parameters for the crystal field Hamiltonian to describe the energy levels. Next, we study the stability of the silicon and iron impurities in GaAs host in neutral and negatively charged states. We show that lowering the crystal symmetry by moving the impurity from the substitutional site to an interstitial site results in a second minimum in the defect formation energy, which is also verified by STM images. The capability of calculating and manipulating electronic and spintronic properties of rare earths and transition metal dopants leads to the design of novel quantum materials. We acknowledge support from the Center for Emergent Materials, an NSF MRSEC under Award No. DMR-1420451.

Conference Presentation

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Cuneyt Sahin and Michael E. Flatté "First principles calculation of formation energies of spin centers in wide-gap semiconductors", Proc. SPIE 11470, Spintronics XIII, 1147023 (20 August 2020); https://doi.org/10.1117/12.2567169

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