Phonon Green's Function Method for Multiscale Modeling of Monovacancies in Nanodiamonds

Published

September 24, 2025

Author(s)

Vinod Tewary, Newell Moser, Ashima Rawat, Edward Garboczi

Abstract

A multiscale Green's function method is described for calculating the lattice distortion caused by a color center in a nanodiamond. The lattice distortion is given by the displacement of atoms from their positions of equilibrium. It must be accounted for in modeling nanodiamond-based quantum and semiconductor devices. We assume a second neighbor radial potential model, which is rather crude. However, it reproduces many observed characteristic features of a nanodiamond such as elastic constants, Raman frequency, and some key points in the phonon dispersion curves. The local volume strain in a nanodiamond crystal caused by a vacancy in a cubic unit cell, as estimated by using the dipole tensor, is found to be about 0.095. It is suggested that a Green's function based theory can be used to develop a virtual diamond crystal as a reference solid for standardization and characterization of nanodiamonds.

Citation

Physics Letters A

Pub Type

Journals

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https://doi.org/10.1016/j.physleta.2025.131020

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Keywords

dipole tensor, lattice distortion, monovacancies, multiscale Green’s functions, nanodiamonds, volume strain

Citation

Tewary, V. , Moser, N. , Rawat, A. and Garboczi, E. (2025), Phonon Green's Function Method for Multiscale Modeling of Monovacancies in Nanodiamonds, Physics Letters A, [online], https://doi.org/10.1016/j.physleta.2025.131020, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=959782 (Accessed December 1, 2025)