Related papers: Chemically tailored planar defect phases in the Ta…
The growth process of metal-organic frameworks (MOFs) defines their properties for functional applications. However, it is very plausible that defects may occur during the crystallization of even seemingly perfect MOFs, such as ZIF-8, and…
We present a theoretical study of the director fields and energetics of nematic liquid crystal shells with two pairs of surface defects. The pairs of defects can undergo abrupt transitions between a configuration of maximum separation to at…
The layered transition metal dichalcogenide, TaSe2, exhibits rich electronic phenomena across its polymorphs, 1T, 2H, and 3R, largely driven by differences in atomic coordination and c-axis stacking. In the 1T phase, octahedral coordination…
Three-dimensional topological semimetals host a range of interesting quantum phenomena related to band crossing that give rise to Dirac or Weyl fermions, and can be potentially engineered into novel quantum devices. Harvesting the full…
With an ongoing discussion on the oxygen diffusion along crystal defects remaining, it is difficult to study this phenomenon in Al containing intermetallic materials due to its rapid and passivating oxide formation. We report here the…
Bimetallic nanoparticles are often superior candidates for a wide range of technological and biomedical applications, thanks to their enhanced catalytic, optical, and magnetic properties, which are often better than their monometallic…
Thermodynamic descriptions of all binaries within the Cr-Fe-Mo-Nb-Ni system have been complied and, where necessary, remodeled. Notably, the Cr-Fe and Fe-Mo systems have been remodeled using comprehensive sublattice models for the…
Structural, elastic, electronic and optical properties of laves phase intermetallic compounds CaRh2 and LaRh2 prototype with MgCu2 are investigated by using the first principle calculations. These calculations stand on density functional…
The discovery of the 1144-phase, e.g. CaKFe$_4$As$_4$, creates opportunities to build novel intermetallics with alternative stacking of two parent compounds. Here we formalize the idea by defining a class of bulk crystalline solids with…
The interplay between structural phase and electronic correlations has been an intriguing topic of research. An prominent example is the pressure-induced uncollapsed to collapsed tetragonal phase transition observed in CaFe$_2$As$_2$, which…
The microstructure of the Ti-Al binary system is an area of great interest as it affects material properties and plasticity. Phase transformations induce microstructural changes; therefore, accurately modeling the phase transformations of…
Solid materials are commonly classified as crystalline or amorphous based on the presence or absence of long-range order.Metal-organic frameworks (MOFs), like other solids,also display markedly different properties and functions in these…
We investigate experimentally and numerically the defect configurations emerging when a cholesteric liquid crystal is confined to a spherical shell. We uncover a rich scenario of defect configurations, some of them non-existent in nematic…
Microstructure properties, phase transitions, and charge ordering in the LuFe2O4 materials have been extensively investigated by means of transmission electron microscopy (TEM). The (001) twins as a common defect frequently appear in the…
Electronic phases that lie outside the equilibrium ground state offer a route to explore competing configurations in correlated materials. In 1T-TaS2, ultrafast excitation accesses a metallic hidden phase that is distinct from the…
A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate…
Understanding native point defects is fundamental in order to comprehend the properties of TiO$_2$ anatase in technological applications. Several first-principles studies have been performed in order to investigate the defect chemistry of…
We prepare monolayers of tantalum sulfide on Au(111) by evaporation of Ta in a reactive background of H$_2$S. Under sulfur-rich conditions, monolayers of 2H-TaS$_2$ develop, whereas under sulfur-poor conditions TaS forms, a structure that…
The {110} planar defect formed in the Cu-Al-Sc 1/1 approximant has been studied by means of electron microscopy and 6-dimensional analysis. As the displacement vector of the planar defect, 1/2 <{\tau}, 1/{\tau}, 0> has been proposed. Here…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…