# Berlin 2018 – wissenschaftliches Programm

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# O: Fachverband Oberflächenphysik

## O 31: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials III (joint session O/MM/DS/TT/CPP)

### O 31.2: Vortrag

### Dienstag, 13. März 2018, 11:00–11:30, HL 001

**Advances in first-principles and model spin Hamiltonian simulations of point defects in semiconductors for quantum sensors and computing** — •Viktor Ivády — Department of Physics, Chemistry and Biology, Linköping University, 581 83 Linköping, Sweden — Wigner Research Center for Physics, Konkoly-Thege Miklós út 29-33, 1121 Budapest, Hungary

First principles simulations play a key role in understanding the physics of point defects in semiconductors, while model spin Hamiltonian approaches are traditionally used to interpret experimental spin dependent observations and describe the spin dynamics of point defects. The development of novel point defect applications, such as quantum bit (qubit) and single photon emitter applications for quantum information processing and quantum sensing, requires detailed understanding of spin-related couplings and addressability of localized defects states in the bath of delocalized electrons that calls for further development and implementation of theoretical tools. Here, I report on my contribution to this field that covers 1) first principles studies for identification of point defect based qubits and single photon emitters , 2) method development for the description of point defects with correlated electron states, 3) implementation of zero-field-splitting calculation for point defect based qubits, 4) development of model spin Hamiltonian approaches for the simulation of optical dynamic nuclear polarization process (ODNP) of point defects, and 5) spin dynamic simulation of existing point defect qubits. As an outlook, I discuss the requirements toward fully-ab initio point defect spin dynamic simulations.