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In the vacuum state of a CFT, the entanglement entropy of singular surfaces contains a logarithmic universal term which is only due to the singularity of the entangling surface. We consider the relevant perturbation of a three dimensional…
Quantum anomalies, breakdown of classical symmetries by quantum effects, provide a sharp definition of symmetry protected topological phases. In particular, they can diagnose interaction effects on the non-interacting classification of…
We study topological states of matter in quasicrystals, which do not rely on crystalline orders. In the absence of a bandstructure description and spin-orbit coupling, we show that a three-dimensional quasicrystal can nevertheless form a…
On the basis of the pseudopotential plane-wave(PP-PW) method in combination with the local-density-functional theory(LDFT), complete stress-strain curves for the uniaxial loading and uniaxial deformation along the [001] and [111]…
FePt nanoparticles are known to exhibit reduced L1$_0$ order with decreasing particle size. The reduction in order reduces the magnetic anisotropy and the thermal stability of the direction of magnetization of the particle. The phenomenon…
The structure and thickness of the electrical double layer (EDL) at carbon electrodes strongly influence electrochemical performance, yet remain poorly understood in super-concentrated aqueous electrolytes. Here we combine classical and…
The size-dependent phase stability of gamma-Al2O3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the gamma-Al2O3 crystal, a bulk transformation to alpha-Al2O3 by an FCC-to-HCP…
Classical descriptions of flapping propulsion near a free surface emphasize the energetic penalties of wave generation, treating the interface primarily as an energy sink. Here, we show that the same deformable boundary can also act as a…
Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfaces have been investigated in depth, little is known about…
Charge transfer in concentrated alloys governs their structural stability and functional response, and can be strongly perturbed by lattice defects. In high-entropy alloys, the interaction between edge dislocations and volume misfit plays a…
The studies of electronic and magnetic properties of V-Pc molecule adsorbed onto Au(111) surface are based on ab-initio calculations in the framework of density functional theory. We compute adsorption energies, investigate interaction…
Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…
We investigate the thermodynamic, structural, and dynamic behavior of a three-dimensional coarse-grained ramp-shoulder fluid derived from effective interactions between polymer-grafted nanoparticles. The interaction combines a softened…
Understanding charge storage in low-dimensional electrodes is crucial for developing novel ecologically friendly devices for capacitive energy storage and conversion, water desalination, etc. Exactly-solvable models allow in-depth analyses…
We outline a partial-fractions decomposition method for determining the one-particle spectral function and single-particle density of states of a correlated electronic system on a finite lattice in the non self-consistent T-matrix…
Equilibrium atomic configuration and electronic structure of the (001) surface of IV-VI semiconductors PbTe, PbSe, SnTe and SnSe, is studied using the density functional theory (DFT) methods. At surfaces of all those compounds, the…
Resistivity saturation is found on both superconducting and insulating sides of an "avoided" magnetic-field-tuned superconductor-to-insulator transition (H-SIT) in a two-dimensional In/InO$_x$ composite, where the anomalous metallic…
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
The Dirac fermions at the surface of a topological insulator can be gapped by introducing magnetic dopants. Alternatively, in an ultra-thin slab with thickness on the order of the extent of the surface states, both the top and bottom…
The kinetic process of mechanical amorphization plays a central role in tailoring material properties. Therefore, a quantitative understanding of how this process depends on loading parameters is critical for optimizing mechanical…