Spin-spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations

by Krishnendu Ghosh, He Ma, Mykyta Onizhuk, Vikram Gavini, Giulia Galli
DFT
finite element
all electron
CCE
Collection(s):  
MICCOM
Principal Investigators:  
Giulia Galli
Cite:  
10.1038/sdata.2019.2
Download:  
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Abstract:  
Understanding the quantum dynamics of spin defects and their coherence properties requires an accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from first-principles calculations. We present a real-space approach based on density functional theory for the calculation of spin-Hamiltonian parameters, where only selected atoms are treated at the all-electron level, while the rest of the system is described with the pseudopotential approximation. Our approach permits calculations for systems containing more than 1000 atoms, as demonstrated for defects in diamond and silicon carbide. We show that only a small number of atoms surrounding the defect needs to be treated at the all-electron level, in order to obtain an overall all-electron accuracy for hyperfine and zero-field splitting tensors. We also present results for coherence times, computed with the cluster correlation expansion method, highlighting the importance of accurate spin-Hamiltonian parameters for quantitative predictions of spin dynamics.
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Figure/TablePropertiesFiles

Structures, spin density

NV

VV

CCE, T2

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DescriptionFiles

PW-DFT calculations

Structures

CCE calculations

Finite element DFT calculations

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KindDetails

Software

Package Name:  
DFT-FE
Version:  
internal

Software

Package Name:  
Quantum Espresso
Version:  
6.2

Software

Package Name:  
PyCCE
Version:  
internal
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DescriptionFiles

Script for running the CCE calculations

Nodes

External

Dataset

Script

Tool

Chart

Name:  
Mykyta Onizhuk
Email Address:  
onizhuk@uchicago.edu
Affiliation:  
University of Chicago

The work presented here is licensed under a Creative Commons Zero v1.0 Universal (CCO)

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