Related papers: Phase Separating Electrode Materials Chemical Indu…
Phosphorene is a novel two-dimensional material that can be isolated through mechanical exfoliation from layered black phosphorus, but unlike graphene and silicene, monolayer phosphorene has a large band gap. It was thus unsuspected to…
Lithium-graphite intercalation compounds (Li-GICs) are the most common anode material for modern Li-ion batteries. However, the dielectric response of this material in the electrostatic limit (and its variation with the state of charge…
The applied potential governs lithium-intercalation and electrode passivation reactions in lithium ion batteries, but are challenging to calibrate in condensed phase DFT calculations. In this work, the "anode potential" of charge-neutral…
A new type of phase separation in the polyelectrolyte solutions consisting of several types of charged macromolecules differing in their degree of ionization is predicted via a general thermodynamic consideration. We show that even a small…
Magnetic impurities in topological insulators (TIs) induce backscattering via magnetic torque, unlike pristine TIs where spin-orbit locking promotes dissipationless surface states. Here we reveal that one can suppress that unwanted…
Lithium-ion batteries (LIBs) of high energy density and light-weight design, have found wide applications in electronic devices and systems. Degradation mechanisms that caused by lithiation is a main challenging problem for LIBs with high…
Materials with graphene-like layers attract tremendous attention due to their electronic structures and superconducting properties. In this study, we synthesized LaP2 polycrystalline and observed a superconducting transition around 30 GPa.…
The delafossite metals PdCoO$_{2}$, PtCoO$_{2}$ and PdCrO$_{2}$ are among the highest conductivity materials known, with low temperature mean free paths of tens of microns in the best as-grown single crystals. A key question is whether…
Heterostructures of layered transition metal dichalcogenides (TMDs) host long-lived, tunable excitons, making them intriguing candidates for material-based quantum information applications. Light absorption in these systems induces a…
A capacitor consisting of the [bmim][NTf$_2$] ionic liquid (IL) confined in between planar graphite electrodes has been investigated by molecular dynamics based on an all-atom, unpolarizable force field. Despite a few peculiarities due to…
Transparent conducting oxides are highly doped semiconductors that exhibit favourable characteristics when compared to metals, including reduced material losses, tuneable electronic and optical properties, and enhanced damage thresholds.…
Substituting magnetic ions with nonmagnetic ions is a new way to study dilution. Using determinant quantum Monte Carlo calculations, we investigate an interacting Dirac fermion model with the on-site Coulomb repulsion being randomly zero on…
High energy electron irradiation is an efficient way to create vacancy-interstitial Frenkel pairs in crystal lattice, thereby inducing controlled non-magnetic point - like scattering centers. In combination with London penetration depth and…
Electronic phases that lie outside the equilibrium ground state offer a route to explore competing configurations in correlated materials. In 1T-TaS2, ultrafast excitation accesses a metallic hidden phase that is distinct from the…
Low electron density Drude (LEDD) materials such as indium tin oxide (ITO) are receiving considerable attention because of their combination of CMOS compatibility, unique epsilon-near-zero (ENZ) behavior, and giant ultrafast nonlinear…
Intercalation materials are promising candidates for reversible energy storage and are, for example, used as lithium-battery electrodes, hydrogen-storage compounds, and electrochromic materials. An important issue preventing the more…
A key cause of chemo-mechanical degradation in battery electrodes is that they undergo abrupt phase transformation during the charging/discharging cycle. This phase transformation is accompanied by lattice misfit strains that nucleate…
We present a microscopic picture rationalizing the surprisingly steep decrease of the band gap with temperature in insulators, crystalline or otherwise. The gap narrowing largely results from fluctuations of long-wavelength optical…
We investigate the metal-to-insulator phase transition driven by the density-density electronic interaction in the quarter-filled model on a cubic lattice with two orbitals split by a crystal field. We show that a systematic consideration…
The weak van der Waals interlayer interactions in the transition metal dichalcogenide (TMD) materials have created a rich platform to study their exotic electronic properties through chemical doping or physical gating techniques. We…