相关论文: Intercalating Helium into A-site Vacant Perovskite…
Within density functional theory, we have obtained the structure of $^4$He droplets doped with neutral calcium atoms. These results have been used, in conjunction with newly determined {\it ab-initio} $^1\Sigma$ and $^1\Pi$ Ca-He pair…
Migration of halide defects guides ion transport in metal halide perovskites and controls the kinetics of halide mixing and phase separation. We study the diffusion of halide vacancies and interstitials in \ce{CsPb(I_{x}Br_{1-x})_{3}} and…
Space resolved concentrations of helium He metastable atoms in an atmospheric pressure radio-frequency micro-plasma jet were measured using tunable diode laser absorption spectroscopy. The spatial profile of metastable atoms in the volume…
Emergence of inorganic metal halide perovskites as multifunctional optoelectronic materials are due to their exceptional tunability in optoelectronic properties. This study sought to enhance the physical and mechanical properties of…
High-temperature thermopower is interpreted as entropy that a carrier carries. Owing to spin and orbital degrees of freedom, a transition metal perovskite exhibits large thermopower at high temperatures. In this paper, we revisit the…
The use of methylammonium (MA) lead halide perovskites \ce{CH3NH3PbX3} (X=I, Br, Cl) in perovskite solar cells (PSCs) has made great progress in performance efficiency during recent years. However, the rapid decomposition of \ce{MAPbI3} in…
By means of a model Hamiltonian approach we study the role of volume expansion, Hund's coupling and electron correlation in the standard hybridization mechanism for ferroelectricity in cubic CaMnO$_3$, a prototypical non-$d^0$ perovskite.…
Organic-inorganic coupling in the hybrid lead-halide perovskite is a central issue in rationalizing the outstanding photovoltaic performance of these emerging materials. Here we compare and contrast the evolution of structure and dynamics…
We have studied the ferrous (Fe2+) and ferric (Fe3+) iron concentrations in Al-free Fe containing Mg-silicate perovskite (Mg-Pv) at pressure (P), temperature (T), and oxygen fugacity (fO2) conditions related to the lower mantle using a…
The assumption of a spatially uniform helium distribution in the intracluster medium can lead to biases in the estimates of key cluster parameters if composition gradients are present. The helium concentration profile in galaxy clusters is…
Mixing iodide and bromide in halide perovskite semiconductors is an effective strategy to tune their bandgap, therefore mixed-halide perovskites hold great promise for color-tunable LEDs and tandem solar cells. However, the bandgap of…
Inspired by the synthesis of XB3C3 (X= Sr, La) compounds in the bipartite sodalite clathrate structure, density functional theory (DFT) calculations are performed on members of this family containing up to two different metal atoms. A…
Density functional theory calculations have been performed for the structural, electronic, magnetic and ferroelectric properties of a mixed-valence Fe(II)-Fe(III) formate framework [NH$_2$(CH$_3$)$_2$][Fe$^{\rm III}$Fe$^{\rm II}$(HCOO)$_6$]…
Chalcogenide perovskites have emerged as promising lead free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due to its thermal and chemical stability, favorable…
Divalent cations mixed lead halide perovskites with enhanced performances, high stabilities, and reduced toxicity are requisite to make persistent progress in perovskite solar cells. However, the mixing strategy is not reported extensively…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
The specific heat of liquid helium confined under pressure in nanoporous material and the formation, in these conditions, of a glass phase accompanied by latent heat are known. These properties are in good agreement with a recent model…
Recent experiments showed that the shear modulus of solid 4He stiffens in the same temperature range (below 200 mK) where mass decoupling and supersolidity have been inferred from torsional oscillator measurements. The two phenomena are…
Two-dimensional (2D) halide perovskites (HPs) are promising materials for various optoelectronic applications, yet a comprehensive understanding of their dynamics is still elusive. Here, we offer insight into the dynamics of prototypical 2D…
The influence of pressure on the hydrogen bond ordering in the perovskite metal-organic framework [(CH3)2NH2]Mn(HCOO)3 has been investigated by dielectric, pyroelectric adn magnetic measurements in a piston-cylinder cell. Under ambient…