Related papers: Quantum effects in structural and elastic properti…
Electrons in quantum matter behave like a fluid when the quantum-mechanical carrier-carrier scattering dominates over other relaxation mechanisms. By combining a microscopic treatment of electron-electron interactions within the random…
A central challenge in probing the quantum nature of gravity is to distinguish effects that are genuinely quantum from those that can be explained classically. In this work, we study how quantized gravitational waves interact with thermal…
Understanding plasma turbulence requires a synthesis of experiments, observations, theory, and simulations. In the case of kinetic plasmas such as the solar wind, the lack of collisions renders the fluid closures such as viscosity…
Graphite, with many industrial applications, is one of the widely sought-after allotropes of carbon. The sp2 hybridized and thermodynamically stable form of carbon forms a layered structure with strong in-plane carbon bonds and weak…
Graphyne (GY) and graphdiyne (GDY) are two-dimensional one-atom-thick carbon allotropes highly considered to substitute graphene in electronic applications because of the prediction of non null band-gap. There are seven types of GY…
Lie-algebraic and quantum-algebraic techniques are used in the analysis of thermodynamic properties of molecules and solids. The local anharmonic effects are described by a Morse-like potential associated with the $su(2)$ algebra. A…
We show how the path-integral formulation of quantum statistical mechanics can be used to construct practical {\em ab initio} techniques for computing the chemical potential of molecules adsorbed on surfaces, with full inclusion of quantum…
Classical molecular-dynamics simulations were carried out to study epitaxial growth of graphene on 6H-SiC(0001) substrate. It was found that there exists a threshold annealing temperature above which we observe formation of graphitic…
We present a calculation of the free energy, the surface free energy and the elastic constants ("Lam'e parameters" i.e, Poisson ratio, Young's modulus) of graphene flakes on the level of the density functional theory employing different…
We investigate quantum transport in aligned carbon nanotube (CNT) fibers fabricated via solution spinning, focusing on the roles of structural dimensionality and quantum interference effects. The fibers exhibit metallic behavior at high…
Graphene enables precise carrier-density control via gating, making it an ideal platform for studying electronic interactions. However, sample inhomogeneities often limit access to the low-density regimes where these interactions dominate.…
We use a perturbative approach to evaluate transition amplitudes corresponding to quantum friction, for a scalar model describing an atom which moves at a constant velocity, close to a material plane. In particular, we present results on…
Quantum shape effect appears under the size-invariant shape transformations of strongly confined structures. Such a transformation distinctively influences the thermodynamic properties of confined particles. Due to their characteristic…
We investigate several aspects of the thermodynamic geometry for a quantum fluid with square-well interactions using a third-order perturbation theory framework based on the path-integral-necklace analogy. A comparison is made between the…
Electronic properties of quantum materials solids are often well understood via the low energy dispersion of Bloch bands, motivating single band approximations in many metals and semiconductors. However, a closer look reveals length and…
A nonrelativistic quantum mechanical particle moving freely on a curved surface feels the effect of the nontrivial geometry of the surface through the kinetic part of the Hamiltonian, which is proportional to the Laplace-Beltrami operator,…
The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first…
A realistic theory of the quantum paraelectric - ferroelectric transition is presented, involving parameters determined from band calculations and a renormalization group treatment of critical fluctuations. The effects of reduced…
The effects of the finite size of the simulation box in equilibrium molecular dynamics simulations are investigated for prototypical superionic conductors of different types, namely the fluorite-structure materials PbF2, CaF2, and UO2…
We report, through experimental observations and computer simulations, that atomic lattice interlocking can determine whether an object rolls or slides on a surface. We have quantitatively manipulated carbon nanotubes (CNTs) on a variety of…