Related papers: Band gap evolution in Ruddlesden-Popper phases
Extensive studies have been performed on layered compounds, ranging from layered cuprates to van der Waals materials with critical issues of intergrowths and stacking faults. However, such structures have been studied less because of…
The high-pressure crystal structure evolution of CH3NH3PbBr3 (MAPbBr3) perovskite has been investigated by single-crystal X-ray diffraction and synchrotron-based powder X-ray diffraction. Single-crystal X-ray diffraction reveals that the…
The rare-earth nickelates possess a diverse set of collective phenomena including metal-to-insulator transitions, magnetic phase transitions, and, upon chemical reduction, superconductivity. Here, we demonstrate epitaxial stabilization of…
We develop a computationally efficient scheme to accurately determine finite-temperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I), which includes halide…
The recent discovery of superconductivity in thin films of the bilayer Ruddlesden-Popper (RP) nickelate La$_3$Ni$_2$O$_7$ (La327) under compressive strain has generated enormous interest, opening up further opportunities to stabilize…
Strong electron-electron interaction can induce Mott insulating state, which is believed to host unusual correlated phenomena such as quantum spin liquid when quantum fluctuation dominates and unconventional superconductivity through…
Extensive efforts have been undertaken on the photoelectric physics of hybrid organolead halide perovskites to unveil the reason for the attractive photovoltaic performance. Yet, the resulting evidences are far from being fully conclusive.…
We present semiempirical tight binding calculations on thienylenevinylene oligomers up to the hexadecamer stage (n=16) and ab initio calculations based on the local density approximation up to n=8. The results correctly describe the…
We have examined the electronic structure evolution in transition metal dichalcogenides MX$_2$, where M=Mo,W and X=S,Se and Te. These are generally referred to as van der Waals heterostructures on the one hand, yet one has band gap changes…
Ruddlesden-Popper (RP) nickelates have emerged as a crucial platform for exploring the mechanisms of high-temperature superconductivity. However, the Fermi surface topology required for superconductivity remains elusive. Here, beyond the…
The level of electronic correlation has been one of the key questions in understanding the nature of superconductivity. Among the iron-based superconductors, the iron chalcogenide family exhibits the strongest electron correlations. To…
Complex chalcogenides in the $M$PS$_3$ family of materials ($M$ = Mn, Fe, Co, and Ni) display remarkably different phase progressions depending upon the metal center orbital filling, character of the P-P linkage, and size of the van der…
Flat electronic bands, which amplify electron correlations by quenching kinetic energy, provide an ideal foundation for exotic quantum phases. However, prevailing strategies -- including geometrically frustrated lattices, moire…
The discovery of superconductivity in Ruddlesden-Popper (RP) bilayer nickelate films under ambient pressure provides an unprecedented opportunity to directly investigate electronic energy scales of the superconducting state and the pairing…
Unraveling the interplay between density-wave (DW) instabilities and multi-orbital physics is critical for understanding superconductivity in Ruddlesden-Popper nickelates, yet intrinsic electronic features have been persistently obscured by…
The electronic structure and the band gap behavior of CH$_3$NH$_3$Pb(I$_{1-x}$Br$_x$)$_3$ for $x$=0.25, 0.33, 0.50, 0.67, 0.75, 1.00 were studied using the full-relativistic density-functional-theory calculations. A combination of the…
Development of advanced optical data storage, information encryption, and security labeling technologies requires low-cost materials exhibiting local, pronounced, and diverse modification of their structure-dependent optical properties…
Thickness driven electronic phase transitions are broadly observed in different types of functional perovskite heterostructures. However, uncertainty remains whether these effects are solely due to spatial confinement, broken symmetry or…
Ferroelasticity describes a phenomenon in which a material exhibits two or more equally stable orientation variants and can be switched from one form to another under an applied stress. Recent works have demonstrated that two-dimensional…
The electronic structure evolution of deficient halide perovskites with a general formula $(A,A')_{1+x}M_{1-x}X_{3-x}$ was investigated using the density functional theory. The focus is placed on characterization of changes in the band gap,…