Related papers: Ab initio quality study of the graphite-diamond ph…
Nano-polycrystalline diamond (NPD) and nanotwinned diamond (NtD) were successfully synthesized in multi-anvil high pressure apparatus at high pressure and high temperature (HPHT) conditions using precursors of onion carbons. We found that…
The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potential is used to describe the carbon-carbon interaction and…
A massive quantum particle on a two-dimensional curved surface experiences a surface-geometry induced attractive potential that is characterized by the radii of curvature at a given point. With bilayer graphene sheets and carbon…
The quantistic zero-point motion of the carbon atoms is shown to induce strong effects on the opto-electronic properties of diamond and trans-polyacetylene, a conjugated polymer. By using an ab initio approach, we interpret the sub-gap…
This paper focuses on the structural, electronic, and vibrational features of amorphous graphite [R. Thapa $\textit{et. al.}$, Phys. Rev. Lett. 128, 236402 (2022)]. The structure order in amorphous graphite is discussed and compared with…
This paper reviews the status of molecular dynamics as a method in describing solid-solid phase transitions, and its relationship to continuum approaches. Simulation work done in NiTi and Zr using first principles and semi-empirical…
The phase behaviour of colloidal dispersions is interesting for fundamental reasons and for technological applications such as photonic crystals and electronic paper. Sedimentation, which in everyday life is relevant from blood analysis to…
Single-layer diamond or diamane is substituted by N atoms assisting the diamond-like structure to be stabilize without any passivation. One fourth of N substitution in diamane, vertically stacking as NCCC, is found to be stable by surface…
The coexistence of topological bands around the Fermi level ($E_F$) and superconductivity provides a fundamental platform for exploring their interplay. However, few materials inherently display both properties. In this study, we…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
We have measured the differential conductance of a parallel carbon nanotube (CNT) double quantum dot (DQD) with strong inter-dot capacitance and inter-dot tunnel coupling. Nominally, the device consists of a single CNT with two contacts.…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
Photon interference among distant quantum emitters is a promising method to generate large scale quantum networks. Interference is best achieved when photons show long coherence times. For the nitrogen-vacancy defect center in diamond we…
Tight-binding molecular dynamics simulations shed light into the fracture mechanisms and the ideal strength of tetrahedral amorphous carbon and of nanocomposite carbon containing diamond crystallites, two of the hardest materials. It is…
Graphite, as a well-known carbon-based solid, is a paradigmatic example of the so-called van der Waals layered materials, which display a large anisotropy in their physical properties. Here we study quantum effects in structural and elastic…
We present four-dimensional ab initio potential energy surfaces for the three spin states of the NH-NH complex. The potentials are partially based on the work of Dhont et al. [J. Chem. Phys. 123, 184302 (2005)]. The surface for the quintet…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
The energy of arbitrary graphene edge is derived in analytical form. It contains a "chemical phase shift", determined by the chemical conditions at the edge. Direct atomistic computations support the universal nature of the relationship.…
Characterization of the molecular properties of surfaces under ambient or chemically reactive conditions is a fundamental scientific challenge. Moreover, many traditional analytical techniques used for probing surfaces often lack dynamic or…