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M. Ruggeri

Publications and source records attributed to M. Ruggeri.

2 recordsLinked to original sources

Identification of soft modes across the commensurate-to-incommensurate charge density wave transition in 1$T$-TaSe$_2$

1$T$-TaSe$_2$ is a prototypical charge density wave (CDW) material for which electron-phonon coupling and associated lattice distortion play an important role in driving and stabilizing the CDW phase. Here, we investigate the lattice dynamics of bulk 1$T$-TaSe$_2$ using angle-resolved ultralow wavenumber Raman spectroscopy down to 10 cm$^{-1}$. Our high-resolution spectra allow us to identify at least 27 Raman-active modes in the commensurate (CCDW) phase. Contrary to other layered materials, we do not find evidence of interlayer breathing or shear modes, suggestive of $AA$ stacking in the bulk, or sufficiently weak interlayer coupling. Polarization dependence of the mode intensities allows the assignment of their symmetry, which is supported by first-principles calculations of the phonons for the bulk structure using density functional theory. A detailed temperature dependence in the range $T$ = 80 - 500 K allows us to identify soft modes associated with the CDW superlattice. Upon entering the incommensurate (ICCDW) phase above 473 K, we observe a dramatic loss of resolution of all modes, and significant linewidth broadening associated with a reduced phonon lifetime as the charge-order becomes incommensurate with the lattice.

cond-mat.str-el

Neutral band gap of carbon by quantum Monte Carlo methods

We present a method of calculating the energy gap of a charge-neutral excitation using only ground-state calculations. We report Quantum Monte Carlo calculations of $Γ\rightarrowΓ$ and $Γ\rightarrow X$ particle-hole excitation energies in diamond carbon. We analyze the finite-size effect and find the same $1/L$ decay rate as that in a charged excitation, where $L$ is the linear extension of the supercell. This slow decay is attributed to the delocalized nature of the excitation in supercells too small to accommodate excitonic binding effects. At larger system sizes, the apparent $1/L$ decay crosses over to a $1/L^3$ behavior. Estimation of the scale of exciton binding can be used to correct finite-size effects of neutral gaps.

cond-mat.mtrl-sci