Related papers: Diverse polymorphism in Ruddlesden-Popper chalcoge…
Van der Waals heterostructures made of graphene and transition metal dichalcogenides (TMD) are an emerging platform for opto-electronic, -spintronic and -valleytronic devices that could benefit from (i) strong light-matter interactions and…
The Co$_3$O$_4$ spinel is an important material in oxidation catalysis. Its properties under catalytic conditions, i.e., at finite temperatures, can be studied by molecular dynamics simulations, which critically depend on an accurate…
Polymer blends consisting of two or more polymers are important for a wide variety of industries and processes, but, the precise mechanism of their thermomechanical behaviour is incompletely understood. In order to understand clearly, it is…
Graphene oxide (GO) exhibits rich chemical heterogeneity that strongly influences its structural, thermal, and mechanical properties, yet quantitatively linking reduction chemistry to heat transport remains challenging. In this work, we…
We have discovered a new compound of the composition ScPd2Al3 crystallizing in unknown structure type. Moreover, ScPd2Al3 reveals polymorphism. We have found an orthorhombic crystal structure at room temperature and a high temperature cubic…
We have used first-principles calculations to study the structural, electronic, and thermodynamic properties of the three known forms of Rh-S chalcogenides: Rh$_2$S$_3$, Rh$_3$S$_4$, and Rh$_{17}$S$_{15}$. Only the first of these materials…
The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…
Intercalation and stacking order modulation are two active ways in manipulating the interlayer interaction of transition metal dichalcogenides (TMDCs), which lead to a variety of emergent phases and allow for engineering material…
In this study, we systematically investigate 3D momentum($\hbar k$)-resolved electronic structures of Ruddlesden-Popper-type iridium oxides Sr$_{n+1}$Ir$_n$O$_{3n+1}$ using soft-x-ray (SX) angle-resolved photoemission spectroscopy (ARPES).…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
Stretched polymers with attractive interaction are studied in two and three dimensions. They are described by biased self-avoiding random walks with nearest neighbour attraction. The bias corresponds to opposite forces applied to the first…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
Phase-separated manganites provide a unique platform to study the dynamics of competing electronic and structural orders in correlated systems. In La0.275Pr0.35Ca0.375MnO3 (LPCMO), we use temperature-cycling Raman spectroscopy to uncover a…
Atomistic molecular dynamics simulations have reached a degree of maturity that makes it possible to investigate the lipid polymorphism of model bilayers over a wide range of temperatures. However if both the fluid $L_{\alpha}$ and tilted…
Chalcohalides are an emerging family of semiconductors with irresistible material properties, shaped by the intricate interplay between their unique structural chemistry and vibrational dynamics. Despite their promise for next-generation…
The energetics of transition and noble metal (Rh, Pd, Cu) vicinal surfaces, i.e., surface energy, step energy, kink energy and electronic interactions between steps, is studied at 0K from electronic structure calculations in the…
We investigate the phase diagrams of RMn$_2$O$_5$ via a first-principles effective-Hamiltonian method. We are able to reproduce the most important features of the complicated magnetic and ferroelectric phase transitions. The calculated…
The recent discovery of high-temperature superconductivity in pressurized Ruddlesden-Popper nickelates stimulated intense research into their correlated electron physics. Establishing the diversity of ground states across different…
We propose a method to sympathetically cool polar molecules with Rydberg atoms without destroying the quantum information encoded in the polar molecules. While the interactions between the two are usually state-dependent, we show how to…
With the use of lattice dynamics calculation within hybrid HSE06 framework we were able to understand vibrational spectra of MAgF3 M = K, Rb, Cs compounds. Comparative theoretical study uncovered lack of monotonicity in calculated optical…