Related papers: Finding merit in dividing neighbors
IV-VI semiconductor SnSe has been known as the material with record high thermoelectric performance.The multiple close-to-degenerate valence bands in the electronic band structure has been one of the key factors contributing to the high…
Inside the metals, semiconductors, and magnets of our everyday experience, electrons are uniformly distributed throughout the material. By contrast, electrons often form clumpy patterns inside of strongly correlated electronic systems…
The candidate magnetoelectric Pb3Mn7O15 has a structure consisting of 1/3 filled Kagome layers linked by ribbons of edge-sharing octahedra in the stacking direction. Previous reports have indicated a complex hexagonal-orthorhombic…
We suggest that the emergence of a large deformation in the magnesium, Mg, nuclides, especially at the Z = 12, N = 12, should be associated with an octahedral deformed shape. Within the framework of molecular geometrical symmetry, we find a…
The lifting of degenerate electronic states, in which multiple electronic states share the same energy, is a fundamental issue in the physics of crystalline solids. In real materials, this problem has been extensively studied in transition…
We present an effective description for the crystal structures of pnictogen elemental solids. In these materials, each atom contains three valence electrons in $p$ orbitals. They are shared between neighbouring atoms to form valence bonds.…
A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…
Lead and tin-based chalcogenide semiconductors like PbTe or SnSe have long been known to exhibit an unusually low thermal conductivity that makes them very attractive thermoelectric materials. An apparently unrelated fact is that the…
Elementary semiconductors are rare and attractive, especially for low-dimensional materials. Unfortunately, most of boron nanostructures were found to be metallic, despite of their typical semiconducting bulk structure. Herein, we propose a…
The microscopic arrangement of atoms and molecules is the determining factor in how materials behave and perform. Beyond the long-range periodicity, the local disorder with local structures deviating from the average lattice structure plays…
In this work, we foresee the structure of a new class of borophenes with smaller 2D densities of atoms than those explored so far for 2D boron crystals. Boron atoms in the porous borophenes tend to be $5$-coordinated in contrast to commonly…
Solid matter is classified through symmetry of ordering phenomena. Experimentally, this approach is straightforward, except when distinct orderings occur with identical or almost identical symmetry breaking. Here we show that the cuprate…
Resonant-magnetic x-ray scattering (RMXS) near the vanadium $L_{2,3}$-absorption edges has been used to investigate the low temperature magnetic structure of high quality \bvs\ single crystals. Below $T_N$ = 31 K, the strong resonance…
In conventional electrides, excess electrons are localized in crystal voids to serve as anions. Most of these electrides are metallic and the metal cations are primarily from the s-block, d-block, or rare-earth elements. Here, we report a…
The family of group IV-VI monochalcogenides has an atomically puckered layered structure, and their atomic bond configuration suggests the possibility for the realization of various polymorphs. Here, we report the synthesis of the first…
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge carrier lifetimes, which are attributed to their dynamic…
Magnetic diffraction patterns which exhibit more than one discrete set of symmetry related peaks have been explained by the simultaneous coexistence of more than one magnetic polarisation and propagation vector, k, in the scattering…
Metal halide perovskites are multifunctional semiconductors with tunable structures and properties. They are highly dynamic crystals with complex octahedral tilting patterns and strongly anharmonic atomic behaviour. In the higher…
We review topological properties of two series of ternary compounds AMgBi (A=K, RB, Cs) and ABC with a hexagonal ZrBeSi type structure. The first series of materials AMgBi are predicted to be topological critical Dirac semimetals. The…