arXiv subjects

C. D. Spataru

Publications and source records attributed to C. D. Spataru.

4 recordsLinked to original sources

arXiv2021

Tuning the critical Li intercalation concentrations for MoX$_2$ bilayer phase transitions

Transition metal dichalcogenides (TMDs), such as MoS$_2$, are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for charge-tunable ion-insertion materials that could be used in electro-chemical devices. In this work we study the phase stability and electronic structure of H and T$^\prime$ Li-intercalated MoX$_2$ bilayers with X=S, Se, or Te. Using first-principles calculations in combination with classical and machine learning modeling approaches, we find that the H phase is more stable at low Li concentration for all X, and the critical Li concentration at which the T$^\prime\to$H transition occurs decreases with increasing mass of X. Furthermore the relative free energy of the two phases becomes less sensitive to Li insertion with increasing atomic mass of the chalcogen atom X. While the electronic conductivity increases with increasing ion concentration at low concentrations, we do not observe a (positive) conductivity jump at the phase transition from H to T$^\prime$.

cond-mat.mtrl-sci↗

arXiv2019

Unraveling the dislocation core structure at a van der Waals gap in bismuth telluride

Tetradymite-structured chalcogenides such as bismuth telluride Bi_{2}Te_{3} are of significant interest for thermoelectric energy conversion and as topological insulators. Dislocations play a critical role during synthesis and processing of such materials and can strongly affect their functional properties. The dislocations between quintuple layers present special interest since their core structure is controlled by the van der Waals interactions between the layers. In this work, using atomic-resolution electron microscopy, we resolve the basal dislocation core structure in Bi_{2}Te_{3}, quantifying the disregistry of the atomic planes across the core. We show that, despite the existence of a stable stacking fault in the basal plane gamma surface, the dislocation core spreading is mainly due to the weak bonding between the layers, which leads to a small energy penalty for layer sliding parallel to the van der Waals gap. Calculations within a semidiscrete variational Peierls-Nabarro model informed by first-principles calculations support our experimental findings.

cond-mat.mtrl-sci↗

arXiv2006

First direct observation of Dirac fermions in graphite

Originating from relativistic quantum field theory, Dirac fermions have been recently applied to study various peculiar phenomena in condensed matter physics, including the novel quantum Hall effect in graphene, magnetic field driven metal-insulator-like transition in graphite, superfluid in 3He, and the exotic pseudogap phase of high temperature superconductors. Although Dirac fermions are proposed to play a key role in these systems, so far direct experimental evidence of Dirac fermions has been limited. Here we report the first direct observation of massless Dirac fermions with linear dispersion near the Brillouin zone (BZ) corner H in graphite, coexisting with quasiparticles with parabolic dispersion near another BZ corner K. In addition, we report a large electron pocket which we attribute to defect-induced localized states. Thus, graphite presents a novel system where massless Dirac fermions, quasiparticles with finite effective mass, and defect states all contribute to the low energy electronic dynamics.

cond-mat.str-el↗

arXiv2005

Coexistence of sharp quasiparticle dispersions and disorder features in graphite

Angle resolved photoelectron spectroscopy (ARPES) on azimuthally disordered graphite demonstrates that sharp quasiparticle dispersions along the radial direction can coexist with a complete lack of dispersion along the azimuthal direction. This paradoxical coexistence can be explained in terms of van Hove singularities in the angular density of states. In addition, nondispersive features at the energies of band maxima and saddle points are observed and possible explanations are discussed. This work opens a possibility of studying the electronic structure of layered materials using ARPES even when large single crystals are difficult to obtain.

cond-mat.mtrl-sci↗