123 citations · 393 across the 9 of their papers we have counts for
9 papers
Resistivity Anomaly in Weyl Semimetal candidate Molybdenum Telluride
Dhavala Suri, Christopher Linderalv, Bogdan Karpiak +8
The Weyl semi-metal candidate MoTe is expected to exhibit a range of exotic electronic transport properties. It exhibits a structural phase transition near room temperature t…
Rippling, buckling and melting of single- and multi-layer MoS
Sandeep Kumar Singh, M. Neek-Amal, S. Costamagna +1
Large-scale atomistic simulations using the reactive empirical bond order force field approach is implemented to investigate thermal and mechanical properties of single-layer (SL)…
Electronic properties of graphene nano-flakes: Energy gap, permanent dipole, termination effect and Raman spectroscopy
Sandeep Kumar Singh, M. Neek-Amal, F. M. Peeters
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation is investigated by using density functional theory. Passivation with F and H atoms are cons…
Melting of Partially Fluorinated Graphene: From Detachment of Fluorine Atoms to Large Defects and Random Coils
Sandeep Kumar Singh, S. Costamagna, M. Neek-Amal +1
The melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermo-mechanic…
Melting of graphene clusters
Sandeep Kumar Singh, M. Neek-Amal, F. M. Peeters
Density-functional tight-binding and classical molecular dynamics simulations are used to investigate the structural deformations and melting of planar carbon nano-clusters …
Thermomechanical properties of a single hexagonal boron nitride sheet
Sandeep Kumar Singh, M. Neek-Amal, S. Costamagna +1
Using atomistic simulations we investigate the thermodynamical properties of a single atomic layer of hexagonal boron nitride (h-BN). The thermal induced ripples, heat capacity, an…