Related papers: Are there missing bond paths in Trimethylenemethan…
The embedded atom method (EAM) potentials are probably the most widely used interatomic potentials for metals and alloys. However, the EAM potentials impose three constraints on elastic constants that are inconsistent with experiments. At a…
We present a unifying description for the martensitic transformation of steel that accounts for important experimentally observable features of the transformation namely, the Neumann bands, the interfacial (habit) plane between the…
Using angle-resolved photoemission spectroscopy, we show that the recently-discovered surface state on SrTiO$_{3}$ consists of non-degenerate $t_{2g}$ states with different dimensional characters. While the $d_{xy}$ bands have quasi-2D…
Interaction-driven spontaneous symmetry breaking lies at the heart of many quantum phases of matter. In moir\'e systems, broken spin/valley 'flavour' symmetry in flat bands underlies the parent state out of which ultimately correlated and…
We study the nature of the electronic states in the intermediate band formed by interstitial titanium in silicon. Our single-site description combines effects of electronic correlations, captured by dynamical mean-field theory, and…
The neglected quantum effect On CuO2 plane--the transition of electron between neighbored ions is studied. To study this affection, an ideal square lattice composed of triangle unit is proposed and studied. Every unit in the square lattice…
The unknown quantum electronic conductance across nanojunctions made of silicon-doped carbon wires between carbon leads is investigated. This is done by an appropriate generalization of the phase field matching theory for the…
Agostic interactions are covalent intramolecular interactions between an electron deficient metal and a sigma-bond in close geometrical proximity to the metal atom. While the classic cases involve CH sigma-bonds close to early transition…
Coherent bremsstrahlung of high energy electrons moving in a three-dimensional imperfect periodic lattice consisting of a complicated system of atoms is considered. On the basis of the normalized probability density function of the…
The intensity-dependent resonance-like enhancement phenomenon in high-order above-threshold ionization spectrum is a typical quantum effect for atoms or molecules in the intense laser field, which has not been well understood. The…
We investigate the different transport mechanisms that can occur in pn junction devices made using atomic precision advanced manufacturing (APAM) at temperatures ranging from cryogenic to room temperature. We first elucidate the potential…
Conjugated polymers are soft, one-dimensional conductors that admit complex interactions between their polymeric, conformational degrees of freedom and their electronic ones. The presence of extended electronic states along their backbone…
Recent experiments on electron- or hole-doped SrTiO$_{3}$ have revealed a hitherto unknown form of superconductivity, where the Fermi energy of the paired electrons is much lower than the energies of the bosonic excitations thought to be…
Using first-principles total-energy pseudopotential calculations, we have studied the properties of chains of potassium and aluminum in nanotubes. For BN tubes, there is little interaction between the metal chains and the tubes, and the…
Molecular dynamics simulations are obtained and analyzed to study pairing of 1-hexyl-3-methylimidazolium and tetrafluoroborate ions in n-pentanol, in particular by evaluating the potential-of-mean-force between counter ions. The present…
Motivated by multiple phenomenological considerations, we perform the first search for the existence of a $\bar{b}\bar{b}bb$ tetraquark bound state with a mass below the lowest non-interacting bottomonium-pair threshold using the…
We consider the singular electron-electron interaction corrections to the transport coefficients in disordered metals to test the validity of the Wiedemann-Franz law. We develop a local, quantum kinetic equation approach in which the charge…
We numerically investigate the generation and dynamics of tripartite entanglement among qubits (quantum emitters or atoms) in multimode cavity quantum electrodynamics (cQED). Our cQED architecture features three initially unentangled…
We derive the Hamiltonian for trilayer moir\'e systems with the Coulomb interaction projected onto the bands near the charge neutrality point. Motivated by the latest experimental results, we focus on the twisted symmetric trilayer graphene…
The transverse Ising Model (TIM) in one dimension is the simplest model which exhibits a quantum phase transition (QPT). Quantities related to quantum information theoretic measures like entanglement, quantum discord (QD) and fidelity are…