相关论文: Lead monoxide $\alpha$-PbO: electronic properties …
We are examining the possibility of the formation of charge order in the high-temperature superconductor $\mathrm{YBa_2Cu_3O_{7-\delta}}$ (YBCO) due to interaction between the charged oxygen vacancies or di-vacancies. The molecular dynamics…
We provide a systematic study on the electronic structure of a series of Ta$_2$O$_5$ polymorphs using standard density functional theory (DFT) calculations as well as the more accurate many-body perturbation theory within the GW…
Magnetic materials are usually divided into two classes: those with localised magnetic moments, and those with itinerant charge carriers. We present a comprehensive experimental (spectroscopic ellipsomerty) and theoretical study to…
An intuitive chemical perspective on the LK-99 material is outlined and supported by DFT calculations. A hidden flat Lead band that exhibits instability toward charge density wave formation is exposed. Electron transfer between Lead…
Blue phases (BPs) are liquid crystals made up by networks of defects, or disclination lines. While existing phase diagrams show a striking variety of competing metastable topologies for these networks, very little is known as to how to…
Understanding the unique properties of ultra-wide band gap semiconductors requires detailed information about the exact nature of point defects and their role in determining the properties. Here, we report the first direct microscopic…
Topological phase engineering of neutral bosons loaded in an optical lattice opens a new window for manipulating of transport phenomena in such systems. Exploiting the Bose Hubbard model and using the magnetic Kubo formula proposed in this…
The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystalline slabs in the thickness range between 1 and 8 monolayers…
It is now widely recognized that surface and interfacial defects exhibit distinct behavior compared to bulk defects in metal halide perovskites. However, the transition from bulk to surface behavior and the spatial extent of the surface's…
In this study, we address the challenge of electrolyte degradation in all-solid-state humidified Li-$O_2$ batteries, which offer high theoretical energy density and potential cost advantages over conventional lithium-ion batteries.…
Blend solid polymer electrolyte based on PEO, PVP complexed with lithium LiBOB were synthesized by solution cast technique and impact of LiBOB on the morphology, structure, and electrochemical properties is examined. The XRD and FESEM…
We study two different metal-insulating transitions possibly occurring in one-dimensional Kondo lattices. First, we show how doping the pure Kondo lattice model in the strong-coupling limit, results in a Pokrovsky-Talapov transition. This…
The functional properties of transition metal perovskite oxides are known to result from a complex interplay of magnetism, polarization, strain, and stoichiometry. Here, we show that for materials with a cooperative Jahn-Teller distortion,…
Atomically thin black phosphorus (BP) is a promising two-dimensional material for fabricating electronic and optoelectronic nano-devices with high mobility and tunable bandgap structures. However, the charge-carrier mobility in few-layer…
Lead-free antiferroelectric perovskite $\rm AgNbO_3$ is nowadays attracting extensive research interests due to its promising applications in energy storage. Although great progress has been made in optimizing the material performance,…
Pb-based compounds have garnered considerable theoretical and experimental attention due to their promising potential in energy-related applications. In this study, we explore the glass-like alkali metal lead oxides X$_2$PbO$_3$ (X=Li, Na,…
We investigated temperature (T)- and magnetic field-dependent optical conductivity spectra (\s\w) of a La_5/8-yPr_yCa_3/8MnO_3 (y~0.35) single crystal, showing intriguing phase coexistence at low T. At T_C < T < T_CO, a dominant…
Using density functional theory we investigate the lattice instability and electronic structure of recently discovered ferroelectric metal LiOsO$_3$. We show that the ferroelectric-like lattice instability is related to the Li-O distortion…
We studied the electronic properties of beta-platinum dioxide ({\beta}-PtO2), a catalytic material, based on density functional theory. Using the GGA+U method which reproduces the GW band structures and the experimental structural…
The metastable 1$T'$ phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological electronic phases and catalytic activity. We report a comprehensive…