Related papers: Exploration of tetrahedral structures in silicate …
Global optimization of crystal compositions is a significant yet computationally intensive method to identify stable structures within chemical space. The specific physical properties linked to a three-dimensional atomic arrangement make…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
Spinel compounds AB$_{2}$X$_{4}$ consist of both tetrahedral (AX$_{4}$) and octahedral (BX$_{6}$) environments with the former forming a diamond lattice and the latter a geometrically frustrated pyrochlore lattice. Exploring the fascinating…
We present a structural analysis of the substituted system (Ba$_{1-x}$Sr$_{x}$)CuSi$_{2}$O$_{6}$, which reveals a stable tetragonal crystal structure down to 1.5 K. We explore the structural details with lowtemperature neutron and…
From new neutron powder diffraction experiments on the chiral cubic ($P2{_1}3$) magnet manganese germanide MnGe, we analyse all of the possible crystal symmetry-allowed magnetic superstructures that are determined successfully from the…
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by means of large scale molecular dynamics computer simulations. We consider fully equilibrated melts in the temperature range 6100K >= T >= 2300K as well as glass…
We report comprehensive high-accuracy molecular dynamics simulations using the ReaxFF forcefield to explore the structural changes that occur as Au nanowires are elongated, establishing trends as a function of both temperature and nanowire…
Zinc and cadmium clusters interacting with a Gupta potential have previously been identified as prototypical metallic systems that exhibiting disordered cluster structures. Here, putative global minima of the potential energy have been…
The fundamental principles underlying the arrangement of elements into solid compounds with an enormous variety of crystal structures are still largely unknown. This study presents a general overview of the structure types appearing in an…
Multiple structure and symmetry types and their transformations are discovered in quasi-two-dimensional (quasi-2D) Cr2Ge2Te6 crystal in surprisingly very narrow temperature range of 2 K and magnetic field range of 0.07 T using a homebuilt…
Compounds crystallizing in the structure of NaZr$_2$(PO$_4$)$_3$ (NZP) are considered as promising materials for solid state electrolytes in Li-ion batteries. Using density functional theory (DFT), a systematic computational screening of 18…
Van der Waals heterostructures form a massive interdisciplinary research field, fueled by the rich material science opportunities presented by layer assembly of artificial solids with controlled composition, order and relative rotation of…
Magnetism in doped transition metal dichalcogenide monolayers and van der Waals interfaced materials have motivated the search for sustainable magnetic states at the nanoscale with the prospect of building devices for spintronics…
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…
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;…
The dimensionality of the electronic and magnetic structure of a given material is generally predetermined by its crystal structure. Here, using elastic and inelastic neutron scattering combined with magnetization measurements, we find…
Using first-principles density functional theory calculations, we discover an anomalously large bi-axial strain-induced octahedral rotation axis reorientation in orthorhombic perovskites with tendency towards rhombohedral symmetry. The…
Two-dimensional (2D) magnetic materials have predominantly exhibited easy-axis or easy-plane anisotropy and display a high sensitivity to the underlying crystal structure and lattice symmetry. Recently, an in-plane anisotropic 2D…
In the pursuit of advanced energy storage solutions, the crystal structure of ionic conductors plays a pivotal role in facilitating ion transport. The conventional structural design principle that compounds with the body-centered cubic…
LiNi0.5Mn1.5O4, which has a spinel framework structure, is a promising candidate for the cathode material of next-generation lithium-ion batteries with high energy density. We investigate the structural transition in LixNi0.5Mn1.5O4 (0 <= x…