Related papers: Finding merit in dividing neighbors
We theoretically show that IV-VI semiconducting compounds with low-temperature rhombohedral crystal structure represent a new potential platform for topological semimetals. By means of minimal $\mathbf{k}\cdot\mathbf{p}$ models we find that…
An interesting class of tetrahedrally coordinated ternary compounds have attracted considerable interest because of their potential as good thermoelectrics. These compounds, denoted as I$_3$-V-VI$_4$, contain three monovalent-I (Cu, Ag),…
Improving the thermoelectric efficiency is one of the greatest challenges in materials science. The recent discovery of excellent thermoelectric performance in simple orthorhombic SnSe crystal offers new promise in this prospect [Zhao et…
Rocksalt is the most common crystal structure among binary compounds. Moreover, no long-lived, metastable polymorphs are observed in compounds with the rocksalt ground state. We investigate the absence of polymorphism and the dominance of…
It has been long known that numerous halide and oxide perovskites can have non-ideal octahedra, showing tilting, rotation, and metal atom displacements. It has also been known that compounds that have at low temperatures a single structural…
Surfaces of multilayer semiconductors typically have regions of atomically flat terraces separated by atom-high steps. Here we investigate the properties of the low-energy states appearing at the surface atomic steps in \snte. We identify…
The semimetallic Group V elements display a wealth of correlated electron phenomena due to a small indirect band overlap that leads to relatively small, but equal, numbers of holes and electrons at the Fermi energy with high mobility. Their…
Inorganic nitrides with wurtzite crystal structures are well-known semiconductors used in optoelectronic devices. In contrast, rocksalt-based nitrides are known for their metallic and refractory properties. Breaking this dichotomy, here we…
Using first-principles methods, we predict the energy landscape and ferroelectric states of double perovskites of the form AA$'$BB$'$O$_6$ in which the atoms on both the A and B sites are arranged in rock-salt order. While we are not aware…
The valence electronic structure of magnetic centers is one of the factors that determines the characteristics of a magnet. It may refer to orbital degeneracy, as for $j_\text{eff}=1/2$ Kitaev magnets, or near-degeneracy, e.g. involving the…
Crystals of solid solutions Bi(1-x)R(x)FeO(3),here R= La, Dy, Gd, were obtained with x <=0.7. Solid solutions of the stated rare earths, as x is increased from 0 to 0.7, have one and the same sequence of five crystal structures…
Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
A new crystal chemical method was used to calculate the sign and strength not only of the nearest-neighbor (NN)interactions, but also of the next-nearest-neighbor (NNN) ones in tetragonal compounds Zn2(VO)(PO4)2 (I),(VO)(H2PO4)2 (II),…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…
It is shown that tiling in icosahedral quasicrystals can also be properly described by cyclic twinning at the unit cell level. The twinning operation is applied on the primitive prolate golden rhombohedra, which can be considered a result…
Two-dimensional (2D) materials may have potential applications in thermoelectric devices. In this work, we systematically investigate the thermoelectric properties of orthorhombic group IV-VI monolayers $\mathrm{AB}$ (A=Ge and Sn; B=S and…
An x-ray diffraction study reveals the charge ordering structure in an intermediate valence magnet YbPd with a CsCl-structure. The valence of the Yb ions forms an incommensurate structure, characterized by the wavevector (+-0.07 +-0.07 1/2)…
The crystal structure of boron is unique among chemical elements, highly complex, and imperfectly known. Experimentalists report the beta-rhombohedral (black) form is stable over all temperatures from absolute zero to melting. However,…
To accelerate development of innovative materials, their modelings and predictions with useful functionalities are of vital importance. Here, based on a recently developed crystal structure prediction method, we find a new family of stable…