Related papers: All "roads" lead to rocksalt structure
Single-layer TaS$_2$ is epitaxially grown on Au(111) substrates. The resulting two-dimensional crystals adopt the 1H polymorph. The electronic structure is determined by angle-resolved photoemission spectroscopy and found to be in excellent…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
This review paper illustrates the main normal and superconducting state properties of magnesium diboride, a material known since early 1950's, but recently discovered to be superconductive at a remarkably high critical temperature Tc=40K…
Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space.…
Structural phase transformations in (001)-oriented (1-x)Pb(Mg1/3Nb2/3O3)-32%PbTiO3 (PMN-x%PT) crystals have been investigated by x-ray diffraction. A C->T->MC sequence was observed in both the field-cooled (FC) and zero-field-cooled (ZFC)…
The recent experimental fabrication of monolayer and few-layer C60 polymers paves the way for synthesizing two-dimensional cluster-assembled materials. Compared to atoms with the SO(3) symmetry, clusters as superatoms (e.g., C60) have an…
We unravel the distinct roles each cation plays in phase evolution, stability, and properties within Mg1/5Co1/5Ni1/5Cu1/5Zn1/5O high-entropy oxide (HEO) by integrating experimental findings, thermodynamic analyses, and first-principles…
We employ \textit{ab initio} calculations to investigate energetics of point defects in metastable rocksalt cubic Ta-N and Mo-N. Our results reveal a strong tendency to off-stoichiometry, i.e. defected structures are predicted to be more…
Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…
The structure of amorphous materials has been debated since the 1930's as a binary question: amorphous materials are either Zachariasen continuous random networks (Z-CRNs) or Z-CRNs containing crystallites. It was recently demonstrated,…
The properties of cyclic structures (toroidal oscillators) based on classical tripolar (colour) fields are discussed, in particular, of a cyclic structure formed of three colour-singlets spinning around a ring-closed axis. It is shown that…
The significance of Mendeleev's periodic table extends beyond the classification of elements; it lies in its remarkable predictive power for discovering new elements and properties, revealing the underlying symmetrical patterns of nature…
We study topological states of matter in quasicrystals, which do not rely on crystalline orders. In the absence of a bandstructure description and spin-orbit coupling, we show that a three-dimensional quasicrystal can nevertheless form a…
Slow dynamic nonlinearity is widely observed in brittle materials with complex heterogeneous or cracked microstructures. It is seen in rocks, concrete and cracked glass blocks. Unconsolidated structures show the behavior as well: aggregates…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…
Theoretical studies suggest that C/O and Mg/Si are the most important elemental ratios in determining the mineralogy of terrestrial planets. The C/O ratio controls the distribution of Si among carbide and oxide species, while Mg/Si gives…
Using density functional theory based methods we report the structural, electronic and topological properties of the FCC crystal compound TmBi. This material is found to be dynamically stable and shows a non magnetic semimetalic character.…
Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn2Ch4 compounds, where pnictogen metal atoms (Pn) are Sb and Bi;…
Charge trapping and formation of polarons is a pervasive phenomenon in transition metal oxide compounds, in particular at the surface, affecting fundamental physical properties and functionalities of the hosting materials. Here we…
This work demonstrates that the convex hull of formation energies for solid compounds involving elements from hydrogen to uranium admits a remarkably simple description over the 92-dimensional space of chemical compositions, despite the…