Related papers: Strength-dependent Transition of Graphite Under Sh…
Carbon at extreme conditions is the focus of intensive scientific inquiry due to its importance for applications in inertial confinement fusion experiments and for understanding the interior structure of carbon-rich exoplanets. The extreme…
Graphite, as a material for high-temperature gas-cooled reactors (HTGR), will be exposed to harsh environment. The stability of graphite structure under irradiation is of a key importance for efficiency, reliability and security of the…
The demands on optical components to tolerate high radiation dose and manipulate hard x-ray beams that can fit the experiment requirements, are constantly increasing due to the advancements in the available x-ray sources. Here we have…
Measuring with high precision the electrical resistance of highly ordered natural graphite samples from a Brazil mine, we have identified a transition at $\sim$350~K with $\sim$40~K transition width. The step-like change in temperature of…
The crystallisation of carbon from the melt under extreme conditions is highly relevant to earth and planetary science, materials manufacturing, and nuclear fusion research. The thermodynamic conditions near the graphite-diamond-liquid…
Different instabilities have been speculated for a three-dimensional electron gas confined to its lowest Landau level. The phase transition induced in graphite by a strong magnetic field, and believed to be a Charge Density Wave (CDW), is…
We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations…
Diamond holds significant promise for a wide range of applications due to its exceptional physicochemical properties. Investigating the controlled diamond preparation from nanocarbon precursors with varying dimensions is crucial to optimize…
The surface sensitivity and probe depth in the x-ray regime of diamond for second harmonic generation (SHG) was investigated both analytically and computationally with velocity gauge real-time time-dependent density functional theory…
The magnetic field dependence of the superconductivity in nanocrystalline boron doped diamond thin films is reported. Evidence of a glass state in the phase diagram is presented, as demonstrated by electrical resistance and magnetic…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
Search for new high-temperature superconductors and insight into their superconducting mechanism are of fundamental importance in condensed matter physics. The discovery of near-room temperature superconductivity at more than a million…
Pentadiamond is a recently proposed new carbon allotrope consisting of a network of pentagonal rings where both sp$^2$ and sp$^3$ hybridization are present. In this work we investigated the mechanical and electronic properties, as well as,…
The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy…
We propose an analytical model to describe the mechanical deformation of single-crystal diamond following the local sub-superficial graphitization obtained by laser beams or MeV ion microbeam implantation. In this case, a local mass-density…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
For materials science, diamond crystals are almost unrivaled for hardness and a range of other properties. Yet, when simply abstracting the carbon bonding structure as a geometric bar-and-joint periodic framework, it is far from rigid. We…
The phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values for the range of the potential, with the aim of investigating the conditions under which a…
Various electronic phases emerge when applying high magnetic fields in graphite. However, the origin of a semimetal-insulator transition at $B \simeq 30\; \textrm{T}$ is still not clear, while an exotic density-wave state is theoretically…
Ultra-wide bandgap and the absence of shallow dopants are the major challenges in realizing diamond based electronics. However, the surface functionalization offers an excellent alternative to tune electronic structure of diamonds. Herein,…