Related papers: Diverse polymorphism in Ruddlesden-Popper chalcoge…
Tin-based halide perovskites have emerged as promising lead-free alternatives for optoelectronic applications, yet their structural stability and phase behavior at finite temperatures remain challenging to predict. Here, we assess the…
N-carbophenes are a class of two-dimensional covalent organic frameworks with potential for solid-state gas storage and as 2D topological materials. Previous studies have demonstrated that variations in their bonding, topology, and…
The synthesis of high-quality Ruddlesden-Popper (RP) nickelates remains challenging due to variations in oxygen content and the prevalence of intergrown RP phases. Precisely controlling the stoichiometry and characterizing the resulting…
We investigate the thermal Casimir-Polder (CP) potential of \textsuperscript{87}Rb atoms in Rydberg $n$S-states near single- and double-layer graphene. The dependence of the CP potential on parameters such as atom-surface distance,…
The Ruddlesden-Popper (RP) series of iridates (Srn+1IrnO3n+1) have been the subject of much recent attention due to the anticipation of emergent physics arising from the cooperative action of spin-orbit (SO) driven band splitting and…
Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a longstanding goal in condensed matter physics and materials science. Recently, the transition metal chalchogenides including selenium…
The subclass of collinear antiferromagnets where spin Kramers degeneracy is broken -- resulting in ferromagnetic-like properties -- offers exciting new opportunities in magnetism and hence motivates the reasoned expansion of the material…
A series of Ruddlesden-Popper nickelates, Nd$_{n+1}$Ni$_{n}$O$_{3n+1}$ (${n}$ = 1-5), have been stabilized in thin film form using reactive molecular-beam epitaxy. High crystalline quality has been verified by X-ray diffraction and scanning…
The experimental search for new thermoelectric materials remains largely confined to a limited set of successful chemical and structural families, such as chalcogenides, skutterudites, and Zintl phases. In principle, computational tools…
In materials that are exposed to thermodynamic potential gradients, i.e., gradients of chemical potentials, electrical potential, temperature, or pressure, transport processes of the mobile components occur. These transport processes and…
The discovery of superconductivity in Ruddlesden-Popper (RP) nickelates has drawn great attention. Many works have been done to study the superconductivity as well as to find more superconducting RP nickelates. However, there is a lack of…
Investigating properties of phase change materials (PCMs) is an important issue due to their extensive use in heat storage systems and thermal regulation devices. Improvement of the efficiency of such systems should be based on a better…
The recent discovery of superconductivity in pressurized Ruddlesden-Popper (RP) nickelates has provided new perspectives on the mechanism of high-temperature superconductivity. Up to now, most experiments concentrated on the…
The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated in various levels using the CRYSTAL software. The calculated lattice constants with PBE0/cc-pVTZ agreed well with experimental…
Ultra-long-range Rydberg molecules (ULRMs) have attracted significant interest due to their unique electronic properties and potential applications in quantum technologies. We theoretically investigate the formation and characteristics of…
We use first-principles calculations to investigate the crystal and electronic structure of the hybrid bilayer-trilayer Ruddlesden-Popper (RP) nickelate La$_7$Ni$_5$O$_{17}$ under hydrostatic pressure and biaxial compressive strain. By…
Optical dynamic nuclear polarization (DNP) offers an attractive approach to enhancing the sensitivity of nuclear magnetic resonance (NMR) spectroscopy. Efficient, optically-generated electron polarization can be leveraged to operate across…
Li2SrNb2O7 (LSNO) crystallizes in a structure closely related to n = 2 Ruddlesden-Popper-type compounds, which is gen-erally formed by intergrowth of 2-dimensional perovskite-type blocks and rocksalt-type layers. The present study…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
The perovskite semiconductor, CsPbI3, holds excellent promise for solar cell applications due to its suitable bandgap. However, achieving phase-stable CsPbI3 solar cells with high power conversion efficiency remains a major challenge.…