Inelastic neutron scattering spectra of monolayer chromium phosphide: First-principles calculations

The search for two-dimensional (2D) materials has gained a lot of interest due to their tunable electronic properties. Neutron scattering study of 2D materials, either experimentally or theoretically, is necessary and beneficial, due to the unique nature of the neutron. We perform first-principles c...

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Bibliographic Details
Main Authors: Akhir, Muzakkiy P. M., Suprayoga, Edi, Nugraha, Ahmad R. T.
Format: Conference Proceeding
Language:English
Subjects:
Atomic properties
Chromium
First principles
Graphene
Incoherent scattering
Inelastic scattering
Mathematical analysis
Monolayers
Neutron scattering
Neutrons
Phonons
Phosphides
Spectra
Spectrum analysis
Two dimensional materials
Unit cell
Vibration mode
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Summary:The search for two-dimensional (2D) materials has gained a lot of interest due to their tunable electronic properties. Neutron scattering study of 2D materials, either experimentally or theoretically, is necessary and beneficial, due to the unique nature of the neutron. We perform first-principles calculations to obtain the phonon dispersion and phonon density of states of monolayer chromium phosphide (CrP). As expected from the presence of two atoms (Cr and P) within the unit cell, there are six phonon branches consisting of three acoustic phonon modes and three optical phonon modes. We then simulate inelastic neutron scattering (INS) spectra of CrP using the incoherent scattering approximation. The total INS spectra of monolayer CrP almost coincide with the fundamental spectra in the backscattering regime. For consistency check, we compare the INS spectra with those of monolayer graphene, which has the same hexagonal structure. The monolayer CrP has three vibration modes; transverse, longitudinal, and out of plane, with unique rotational modes at the K point, each of which contributes to the INS spectra. This simulation paves the way for the use of INS spectroscopy in characterizing the vibration properties of 2D materials.
ISSN:0094-243X
1551-7616
DOI:10.1063/5.0178337