相关论文: LiY(SO$_4$)$_2$: A Superionic Material Synthesized…
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…
A new iron-based superconductor Li$_x$(C$_2$H$_8$N$_2$)$_y$Fe$_{2-z}$Se$_2$ with $T_c$ = 45 K has successfully been synthesized via intercalation of dissolved lithium metal in ethylenediamine. The distance between neighboring Fe layers is…
Layer formation in a thermally destabilized fluid with stable density gradient has been observed in laboratory experiments and has been proposed as a mechanism for mixing molecular weight in late stages of stellar evolution in regions which…
We employ the lattice QCD data on Taylor expansion coefficients up to sixth order to construct an equation of state at finite net-baryon density. When we take into account how hadron masses depend on lattice spacing and quark mass, the…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
We determine the superfluid transition temperatures $T_c$ and the ground states of the attractive Hubbard model and find new insulating phases associated with non-integer filling at sufficiently strong pairing attraction $|U|$. These…
Using extensive first-principles molecular dynamics calculations, we characterize the superionic phase transition and the lattice and electronic structures of the archetypal Type-I superionic conductor alpha-AgI. We find that superionicity…
A theoretical framework incorporating atomic-level interfacial details is derived to include the electronic structure of buried interfaces and describe the behavior of charge carriers in heterostructures in the presence of finite…
Na$_{2}$OsO$_{4}$ is an unusual quantum material that, in contrast to the common 5${d}^{2}$ oxides with spins = 1, owns a magnetically silent ground state with spin = 0 and a band gap at Fermi level attributed to a distortion in the…
The ground and first excited state of two superconducting layers in interaction are studied considering two different coupling terms, one represented by the standard Josephson interaction, and one new, which is a superexchange pairing force…
Lithium-ion transport is significantly retarded in ionic liquids (ILs). In this work, we performed extensive molecular dynamics (MD) simulations to mimic the kinetics of lithium ions in ILs using [\emph{N}-methyl-\emph{N}-propylpyrrolidium…
The interrelation between disorder and interactions in two dimensional electron liquid is studied beyond weak coupling perturbation theory. Strong repulsion significantly reduces the electronic density of states on the Fermi level. This…
We investigated the electronic structure of the SrTiO$_3$/LaAlO$_3$ superlattice (SL) by resonant soft x-ray scattering. The (003) peak, which is forbidden for our "ideal" SL structure, was observed at all photon energies, indicating…
The understanding of the interplay between different orders in a solid is a key challenge in highly correlated electronic systems. In real systems this is even more difficult since disorder can have a strong influence on the subtle balance…
The development of multifunctional devices calls for the discovery of new layered materials with novel electronic properties. f-electron systems naturally host a rich set of competing and intertwining phases owning to the presence of strong…
The associations between emergent physical phenomena (e.g., superconductivity) and orbital, charge, and spin degrees of freedom of $3d$ electrons are intriguing in transition metal compounds. Here, we successfully manipulate the…
Silicon suboxide is currently considered as a unique candidate for lithium ion batteries anode materials due to its considerable capacity. However, no adequate information exist about the role of oxygen content on its performance. To this…
Nanostructured Si is the most promising high-capacity anode material to substantially increase the energy density of Li-ion batteries. Among the remaining challenges is its low rate capability as compared to conventional materials. To…
Topologically trivial insulators can be classified into atomic insulators (AIs) and obstructed atomic insulators (OAIs) depending on whether the Wannier charge centers are localized or not at spatial positions occupied by atoms. An OAI can…
Materials with strongly correlated electrons exhibit physical properties that are often difficult to predict as they result from the interactions of large numbers of electrons combined with several quantum degrees of freedom. The layered…