相关论文: LiY(SO$_4$)$_2$: A Superionic Material Synthesized…
Cation-disordered solids offer a rich chemical landscape where local coordination, lattice responses, and configurational disorder collectively, yet often implicitly, govern ion transport. In cation-disordered rocksalt oxides, Li+ diffusion…
We have synthesized four iron-based oxyarsenide superconductors Rb$Ln_2$Fe$_4$As$_4$O$_2$ ($Ln$ = Sm, Tb, Dy and Ho) resulting from the intergrowth of RbFe$_2$As$_2$ and $Ln$FeAsO. It is found that the lattice match between RbFe$_2$As$_2$…
We make precise calculation of hyperfine structure of $S$-states in muonic ions of lithium, beryllium and boron in quantum electrodynamics. Corrections of orders $\alpha^5$ and $\alpha^6$ due to the vacuum polarization, nuclear structure…
Superhydrophobic materials are often inspired by nature, whereas metamaterials are engineered to have properties not usually found in naturally occurring materials. In both cases, the key that unlocks their unique properties is structure.…
2D materials hold transformative promise for next-generation nanoelectronics. However, successfully integrating these materials from laboratory-scale discoveries into real-world devices depends on precisely controlling their properties,…
Under pressure, metals exhibit increasingly shorter interatomic distances. Intuitively, this response is expected to be accompanied by an increase in the widths of the valence and conduction bands and hence a more pronounced…
Recently a highly ordered Moir\'e dislocation lattice was identified at the interface between a \ce{SrTiO3} (STO) thin film and the (LaAlO$_3$)$_{0.3}$(Sr$_2$TaAlO$_6$)$_{0.7}$ (LSAT) substrate. A fundamental understanding of the local…
Electronic functionalities in materials from silicon to transition metal oxides are to a large extent controlled by defects and their relative arrangement. Outstanding examples are the oxides of copper, where defect order is correlated with…
Inspired by the experimental findings of an exotic ferromagnetic insulating state in LaMnO$_3$/SrTiO$_3$ heterostructures, we calculate the electronic and magnetic state of LaMnO$_3$/SrTiO$_3$ superlattices with comparable thicknesses…
A new superstructure of layered pristine LiNiO2 (LNO) was obtained optimizing a large supercell of the 166 space group, the one observed experimentally by XRD, and relaxing both cell parameters and internal positions. The crystal structure…
The supercritical state is currently viewed as uniform on the pressure-temperature phase diagram. Supercritical fluids have the dynamic motions of a gas but are able to dissolve materials like a liquid. They have started to be deployed in…
Based on a comprehensive perusal of experimental results, we construct a microscopic model describing the normal state of layered 4d oxide Sr_2 RuO_4 incorporating relevant quantum chemical features of the material. The high-T anomalies are…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
New highly oxygen-active materials may enhance many energy-related technologies by enabling efficient oxygen-ion transport at lower temperatures, e.g., below 400 Celsius. Interstitial oxygen conductors have the potential to realize such…
Oxide superlattices and microstructures hold the promise for creating a new class of devices with unprecedented functionalities. Density-functional studies of the recently fabricated superlattices of lattice-matched perovskite titanates…
A lamellar lepidocrocite-type titanate structure with ~25% $\text{Ti}^{4+}$vacancies was recently synthesized, and it showed potential for use as an electrode in rechargeable lithium-ion batteries. In addition to lithium, we explore this…
A supersolid, a counter-intuitive quantum state in which a rigid lattice of particles flows without resistance, has to date not been unambiguously realised. Here we reveal a supersolid ground state of excitons in a double-layer…
A new layered iron arsenide oxide (Fe2As2)(Ca4(Mg,Ti)3Oy) was discovered. Its crystal structure is tetragonal with a space group of I4/mmm consisted of the anti-fluorite type FeAs layer and blocking layer of triple perovskite cells and is…
We show, by means of low-energy muon spin rotation measurements, that few-unit-cells thick La(2)CuO(4) layers synthesized digitally by molecular beam epitaxy synthesis are antiferromagnetically ordered. Below a thickness of about 5 CuO(2)…