Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session T70: Poster Session III(1:00pm-4:00pm)
1:00 PM,
Thursday, March 7, 2019
BCEC
Room: Exhibit Hall
Abstract: T70.00138 : Ab initio studies of electronic and vibrational properties of transition metal dichalcogenides systems under hydrostatic pressure
Presenter:
Tomasz Wozniak
(Department of Theoretical Physics, Wroclaw University of Science and Technology)
Authors:
Tomasz Wozniak
(Department of Theoretical Physics, Wroclaw University of Science and Technology)
Jan Kopaczek
(Department of Experimental Physics, Wroclaw University of Science and Technology)
Robert Oliva
(Department of Experimental Physics, Wroclaw University of Science and Technology)
Pawel Scharoch
(Department of Theoretical Physics, Wroclaw University of Science and Technology)
Jordi Ibanez
(Instituto de Ciencias de la Tierra Jaume Almera)
Robert Kudrawiec
(Department of Experimental Physics, Wroclaw University of Science and Technology)
Lattice dynamics of bulk HfS2 and MoS2 in comparison to high pressure Raman scattering measurements is studied. From the calculated phonon dispersions we derive linear pressure coefficients which are then compared to experimental data. DFT calculations were performed using various functionals, vdW corrections and lattice dynamics calculations methods. We find that GGA properly describes the high pressure lattice dynamics of these compounds when vdW interactions are taken into account. In contrast, we show that LDA, which is widely used to predict structural and vibrational properties at ambient conditions in 2D compounds, fails to reproduce the Raman modes evolution under compression. [2]
[1] J. Kopaczek, T. Wozniak, R. Kudrawiec, to be submitted
[2] J. Ibanez, T. Wozniak, F. Dybala, R. Oliva, S. Hernandez & R. Kudrawiec, Sci. Rep. (2018) 8:12757
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