相关论文: Amorphous state of sp$^2$ solid carbon

Using Monte Carlo simulations within the empirical potential approach, we examine the effect produced by the surface environment on the atomic level stresses in tetrahedral amorphous carbon. Both the distribution of stresses and the…

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…

The carbon atom provides the backbone for the complex organic chemistry composing the building blocks of life. The physics of the carbon nucleus in its predominant isotope, $^{12}$C, is similarly full of multifaceted complexity. Some…

We report here a study of reversible pressure-induced structural transformation between two amorphous forms of SO$_2$: molecular at pressures below 26 GPa and polymeric above this pressure, at temperatures of 77 - 300 K. The transformation…

We report the discovery of a pristine crystalline 3D carbon that is magnetic, electrically conductive and stable under ambient conditions. This carbon material, which has remained elusive for decades, is synthesized by using the chemical…

Two dimensional (2D) materials with a finite band gap and high carrier mobility are sought after materials from both fundamental and technological perspectives. In this paper, we present the results based on the particle swarm optimization…

Many physical systems involve two types of orientational order, which are coupled together. For example, ferroelectric nematic liquid crystals have coupled polar and nematic order, and tilted hexatic phases have coupled polar and hexatic…

Topology is a central concept of mathematics, which allows us to distinguish two isolated rings with linked ones. In material science, researchers discovered topologically different carbon allotropes in a form of a cage, a tube, and a…

The ground and a few excited states of the carbon atom in external uniform magnetic fields are calculated by means of our 2D mesh Hartree-Fock method for field strengths ranging from zero up to 2.35 10^9 T. With increasing field strength…

Ge2Sb2Te5 and related phase change materials are highly unusual in that they can be readily transformed between amorphous and crystalline states using very fast melt, quench, anneal cycles, although the resulting states are extremely long…

Crystalline symmetries have played a central role in the identification of topological materials. The use of symmetry indicators and band representations have enabled a classification scheme for crystalline topological materials, leading to…

First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Due to their flexibility and reactivity, carbon chains are suitable for…

Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical…

The approach based on selected set of samples and selected set of analytical tools occurred quite efficient when applying to amorphous carbons thus leading to a transformation of the current representation of the issue based on particulars…

Pairing of $\pi$ electronic state structures with functional or metallic atoms makes them possible to engineer physical and chemical properties. Herein, we predict the reorientation of magnetization of Co on hexagonal BN (h-BN) and graphene…

Topological phases are characterised by a topological invariant that remains unchanged by deformations in the Hamiltonian. Materials exhibiting topological phases include topological insulators, superconductors exhibiting strong spin-orbit…

A solid is typically deemed amorphous when there are no Bragg peaks in its diffraction pattern. We discuss a two dimensional configuration of Ising spins with an autocorrelation function which vanishes at all nonzero distances, so that its…

Graphene, made of sp2 hybridized carbon, is characterized with a Dirac band, representative of its underlying 2D hexagonal lattice. Fundamental understanding of graphene has recently spurred a surge of searching for 2D topological quantum…

Bonding in the C$_2$ molecule is investigated with CAS(8,8) wave functions using canonical MOs. In a subsequent step, orthogonal atomic orbitals are constructed by localizing the CASSCF MOs on the two carbon atoms with an orthogonal…

We develop the tight-binding model to study electronic and optical properties of graphane. The strong sp3 chemical bondings among the carbon and hydrogen atoms induce a special band structure and thus lead to the rich optical excitations.…