相关论文: Off-centered Pb interstitials in PbTe

The B-Pt alloy system contains several Pt-rich phases exhibiting complex structures, many with partial site occupation. It also exhibits a deep (nearly 1000 degrees C) eutectic. We evaluate the ab-initio total energies of the crystalline…

We report the realization of epitaxial indium thin films on PbTe nanowires. The film is continuous and forms an atomically sharp interface with PbTe. Tunneling devices reveal a hard superconducting gap. The gap size, 1.08 to 1.18 meV, is…

Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice…

Due to their technological importance, point defects in silicon are among the best studied physical systems. The experimental examination of point defects buried in bulk is difficult and evidence for the various defects usually indirect.…

We report temperature and field dependent measurements of the magnetic susceptibility, specific heat and resistivity of sintered YbB2 pellets, prepared via two distinct reaction routes, utilizing different temperatures, pressures and…

YbBiPt is a heavy-fermion compound possessing significant short-range antiferromagnetic correlations below a temperature of $T^{\textrm{*}}=0.7$ K, fragile antiferromagnetic order below $T_{\rm{N}}=0.4$ K, a Kondo temperature of…

The recent experimental claim of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (LK-99) has ignited substantial research interest in both experimental and theoretical domains. Previous density functional…

We report detailed and extensive first-principles molecular-dynamics (MD) simulations of the structure and electronic properties of amorphous InP produced by rapid quenching from the liquid. The structure of the material is found to be…

The ALICE collaboration at the CERN LHC reports novel measurements of jet substructure in pp collisions at $\sqrt{s}$= 7 TeV and central Pb-Pb collisions at $\sqrt{s_{\rm{NN}}}$ = 2.76 TeV. Jet substructure of track-based jets is explored…

PbTe is a leading thermoelectric material at intermediate temperatures, largely thanks to its low lattice thermal conductivity. However, its efficiency is too low to compete with other forms of power generation. This efficiency can be…

Interfaces between demixed fluid phases of binary mixtures of hard platelets are investigated using density-functional theory. The corresponding excess free energy functional is calculated within a fundamental measure theory adapted to the…

The topological magnet MnBi$_2$Te$_4$ (MBT), with gapped topological surface state, is an attractive platform for realizing quantum anomalous Hall and Axion insulator states. However, the experimentally observed surface state gaps fail to…

Solid-oxide fuel cells produce electric current from energy released by a spontaneous electrochemical reaction. The efficiency of these devices depends crucially on the microstructure of their electrodes and, in particular, on the…

The development of patch test consistent quasicontinuum energies for multi-dimensional crystalline solids modeled by many-body potentials remains a challenge. The original quasicontinuum energy (QCE) has been implemented for many-body…

The structural and electronic properties of Si(335)-Au surface decorated with Pb atoms are studied by means of density-functional theory. The resulting structural model features Pb atoms bonded to neighboring Si and Au surface atoms,…

In the present paper, the dielectric behaviour of the PbLixNb3xZr0.51Ti0.49-4xO3 ( PLNZT) system is analyzed. It is shown that the decrease in the dielectric constant with respect to an increase of the impurity content may be due to an…

In high-energy heavy-ion collisions, the correlations between the emitted particles can be used as a probe to gain insight into the charge creation mechanisms. In this Letter, we report the first results of such studies using the electric…

It has been long known that numerous halide and oxide perovskites can have non-ideal octahedra, showing tilting, rotation, and metal atom displacements. It has also been known that compounds that have at low temperatures a single structural…

We investigate the ground state configurations of $p$-atic liquid crystals on fixed curved surfaces. We focus on the intrinsic geometry and show that isothermal coordinates are particularly convenient as they explicitly encode a geometric…

The NA50 collaboration has recently observed that the J/psi production rate in Pb-Pb collisions decreases more rapidly as a function of the transverse energy for the most central collisions than for less central ones. We show that this…