Related papers: Diverse polymorphism in Ruddlesden-Popper chalcoge…
Solid State Nuclear Magnetic Resonance (NMR) experiments allow characterizing the local structure and dynamics of oxide glasses and melts. Thanks to the development of new experiments, it now becomes possible to evidence not only the…
Two-dimensional (2D) hybrid organic--inorganic perovskites (HOIPs) are promising candidates for next-generation optoelectronic and spintronic applications. This work systematically investigates the relationship between structural…
Performing molecular dynamics simulations for all-atom models, we characterize the conformational and structural relaxations of poly(ethylene oxide) and poly(propylene oxide) melts. The temperature dependence of these relaxation processes…
Halide perovskite (HP) semiconductors exhibit unique strong coupling between the electronic and structural dynamics. The high-temperature cubic phase of HPs is known to be entropically stabilized, with imaginary frequencies in the…
Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…
The discovery of 80 K superconductivity in pressurized bilayer Ruddlesden-Popper (RP) nickelate La$_3$Ni$_2$O$_7$ has established a new high-temperature superconductor family. The quest to understand the governing principles of RP nickelate…
Volatile threshold resistive switching and neuronal oscillations in phase-change materials, specifically those undergoing metal-to-insulator transitions, offer unique attributes such as fast and low-field volatile switching, tunability, and…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
Atomically thin transition metal dichalcogenides (TMDs) possess a number of properties that make them attractive for realizing room-temperature polariton devices. An ideal platform for manipulating polariton fluids within monolayer TMDs is…
The number of absorption and Raman optical modes for each Wyckoff orbit in the high-temperature tetragonal (I4/mmm) parent lattice of the Ruddlesden-Popper compounds Ca$_3$X$_2$O$_7$, with X=Mn or X=Ti is given. We analyze the effect of…
Pentacene crystallizes in a layered structure with a herringbone arrangement within the layers. The electronic properties depend strongly on the stacking of the molecules within the layers (Haddon et al., 2002). We have synthesized four…
Rhenium disulfide (ReS2) belongs to group-VII transition metal dichalcogenide (TMDs) with attractive properties such as exceptionally high refractive index and significant oscillator strength, large in-plane birefringence, and good chemical…
RuP single crystals of MnP-type orthorhombic structure were synthesized by the Sn flux method. Temperature-dependent x-ray diffraction measurements reveal that the compound experiences two structural phase transitions, which are further…
The potential of lead-halide perovskites for realistic applications is currently hindered by their limited long-term stability under functional activation. While the role of lattice flexibility in the thermal response of perovskites has…
If particles interact according to isotropic pair potentials that favor multiple length scales, in principle a large variety of different complex structures can be achieved by self-assembly. We present, motivate, and discuss a conjecture…
With the discovery of superconductivity under pressure in the Ruddlesden-Popper (RP) bilayer La$_3$Ni$^{2.5+}_2$O$_7$ and trilayer La$_4$Ni$^{2.66+}_3$O$_{10}$, a new field of nickelate superconductors opened up. In this respect, Sr-Ni-O…
Given that the physical properties of polymeric liquids extend on a wide range of lengthscales, it is computationally convenient to represent them by coarse-grained (CG) descriptions at various granularities to investigate local and global…
Crystallization of rubrene, progressing from an amorphous phase to a triclinic meta-stable and ultimately to the orthorhombic stable phase, offers broad applications not only in organic electronic devices but also for in-depth studies of…
Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this methodology, efficient ways to generate the underlying…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…