相关论文: Surface Reconstructions and Bonding via the Electr…

A number of recent experiments have highlighted a remarkable transformation of a large cuprate Fermi surface into small pockets in the underdoped region signalling a breakdown of a conventional Fermi liquid theory in the PG phase. A few…

The interfacial nature of the electric double layer (EDL) assumes that electrode surface morphology significantly impacts the EDL properties. Since molecular-scale roughness modifies the structure of EDL, it is expected to disturb the…

Calculations for two electrons in an elliptic quantum dot, using symmetry breaking at the unrestricted Hartree-Fock level and subsequent restoration of the broken parity via projection techniques, show that the electrons can localize and…

We study quantum spin Hall insulators with local Coulomb interactions in the presence of boundaries using dynamical mean field theory. We investigate the different influence of the Coulomb interaction on the bulk and the edge states.…

Two dimensional electron systems exhibiting the fractional quantum Hall effects are characterized by a quantized Hall conductance and a dissipationless bulk. The transport in these systems occurs only at the edges where gapless excitations…

Partial localization is the phenomenon of self-aggregation of mass into high-density structures that are thin in one direction and extended in the others. We give a detailed study of an energy functional that arises in a simplified model…

The nature of the bonding in Li$_3$AlH$_6$ has been re-examined with additional analyses using density-functional calculations. From partial density of states, charge density distribution, charge transfer, electron localization function,…

Single-electron capacitance spectroscopy precisely measures the energies required to add individual electrons to a quantum dot. The spatial extent of electronic wavefunctions is probed by investigating the dependence of these energies on…

We develop a machine-learning framework to predict the electron localization function (ELF) of pure, dense hydrogen directly from atomic geometry, bypassing explicit electronic-structure calculations. Trained on first-principles data…

During the reconstruction of the edge of a quantum Hall liquid, Coulomb interaction energy is lowered through the change in the structure of the edge. We use theory developed earlier by one of the authors [K. Yang, Phys. Rev. Lett. 91,…

Motivated by the close relations of the renormalization group with both the holography duality and the deep learning, we propose that the holographic geometry can emerge from deep learning the entanglement feature of a quantum many-body…

Strong electron interactions in solids increase effective mass, and shrink the electronic bands [1]. One of the most unique and robust experimental facts about iron-based superconductors [2-4] is the renormalization of the conduction band…

We performed a combined angle-resolved photoemission spectroscopy and scanning tunneling microscopy study of the electronic structure of electron-doped Ca$_{0.83}$La$_{0.17}$Fe$_2$As$_2$. A surface reconstruction associated with the…

Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…

Modelling electrolytes accurately on both a nanoscale and cell level can contribute to improving battery chemistries.[Armand and Tarascon, Nature, 2008, 451, 652-657] We previously presented a thermodynamic continuum model for…

We study by means of first-principles pseudopotential method the coordination defects in a-Si and a-Si:H, also in their formation and their evolution upon hydrogen interaction. An accurate analysis of the valence charge distribution and of…

Surface-induced symmetry breaking in quantum materials can stabilize exotic electronic phases distinct from those in the bulk, yet its momentum-space manifestations remain elusive due to domain-averaging effects. Here, using angle-resolved…

The electronic behavior of polymerized fullerite structures, ranging from one-dimensional to three-dimensional polymers, was studied using density functional theory. The bandgap across these structures decreases with the rise of sp3-carbon…

Electronic properties of III-V semiconductor alloys are examined using first principles with the focus on the spatial localization of electronic states. We compare localization at the band edges due to various isovalent impurities in a host…

Electronic band structures in solids stem from a periodic potential reflecting the structure of either the crystal lattice or an electronic order. In the stoichiometric ruthenate Ca$_3$Ru$_2$O$_7$, numerous Fermi surface sensitive probes…