相关论文: Pressure induced band structure evolution of halid…
The structure of dielectric perovskite BaZrO$_3$, long known to be cubic at room temperature without any structural phase transition with variation of temperature, has been recently disputed to have different ground state structures with…
We report about the effect of an applied external mechanical load on a periodic structure exhibiting band gaps induced by inertial amplification mechanism. If compared to the cases of Bragg scattering and ordinary local resonant…
In hybrid perovskites, the organic molecules and inorganic frameworks exhibit distinct static and dynamic characteristics. Their coupling will lead to unprecedented phenomena, which have attracted wide research interests. In this paper, we…
We report the understanding of the electronic band structure of $Cs_4CuSb_2Cl_{12}$ perovskite through first-principles density-functional theory calculations. We find that the most stable state has the antiferromagnetic configuration where…
We investigate the variation of the band gap across the Ruddlesden-Popper (RP) series (An+1BnX3n+1) in model chalcogenide, oxide, and halide materials to understand the factors influencing band gap evolution. In contrast to the oxides and…
Complex materials encompassing different phases of matter can display new photoinduced metastable states differing from those attainable under equilibrium conditions. These states can be realized when energy is injected in the material…
Metal halide perovskite semiconductors have outstanding optoelectronic properties. Although these perovskites are defect-tolerant electronically, defects hamper their long-term stability and cause degradation. Density functional theory…
Piezoelectrics play a critical role in various applications. The permanent dipole associated with the molecular cations in organometal-halide perovskites (OMHPs) may lead to spontaneous polarization and thus piezoelectricity. Here, we…
Transition metal oxides, in particular, 3d or 4d perovskites have provided diverse emergent physics that originates from the coupling of various degrees of freedom such as spin, lattice, charge, orbital, and also disorder. 5d perovskites…
Perovskite oxynitrides are a promising class of material for photocatalytic water-splitting due to their small band gaps and suitably aligned band edges. Recently, epitaxially strained oxynitrides started to attract interest due to the…
The cubic double perovskites A2ZnWO6 (A = Ba, Sr and Ca) are studied to understand the effect of A cation site, using the density functional theory (DFT) based full potential augmented plane wave method (FP-LAPW) with GGA and mBJ exchange…
Temperature-driven metal-insulator and pressure-driven insulator-metal transitions observed in(BEDT-TTF)8[Hg4X12(C6H5Y)2]] with X = Y = Br are studied through band structure calculations based on X-ray crystal structure determination and…
Metal halide perovskites are attracting tremendous interest for a variety of optoelectronic applications. The ability to tune the perovskite bandgap by tweaking the chemical compositions opens up new applications as coloured emitters and as…
Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive force field to investigate defects in…
The organic-inorganic hybrid lead trihalide perovskites have been emerging as the most attractive photovoltaic material. As regulated by Shockley-Queisser theory, a formidable materials science challenge for the next level improvement…
We investigate the strain dependence of the ferroelectric polarization and the structure of the ferroelectric domain walls in the layered perovskite-related barium fluorides, BaMF$_4$ (M=Mg, Zn). The unusual "geometric ferroelectricity" in…
We present a theoretical analysis of electronic structure evolution in the group-IV alloy Ge$_{1-x}$Pb$_{x}$ based on density functional theory. For ordered alloy supercells we demonstrate the emergence of a singlet conduction band (CB)…
We study the structural evolution of Sr$_3$Ir$_2$O$_7$ as a function of pressure using x-ray diffraction. At a pressure of 54 GPa at room temperature, we observe a first-order structural phase transition, associated with a change from…
Understanding the intrinsic charge transport in organolead halide perovskites is essential for the development of high-efficiency photovoltaics and other optoelectronic devices. Despite the rapid advancement of the organolead halide…
Using the full-potential linearized-augmented-plane-wave (FLAPW) method, we have analyzed systematically the trends in the structural and electronic properties of the 3d and 4d transition-metal oxides SrMO_3 (M = Ti, V, Zr and Nb). The…