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

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

Citation Download Citation

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

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available