相关论文: Structural complexity in Prussian blue analogues
Hexagonal boron-nitride (h-BN) provides an ideal substrate for supporting graphene devices to achieve fascinating transport properties, such as Klein tunneling, electron optics and other novel quantum transport phenomena. However,…
In the past few years, phase-change materials have become increasingly important in nano-photonics and optoelectronics. The advantages of sizeable optical contrast between phases and the additional degree of freedom from phase switching…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
Recent studies have introduced a new class of two-dimensional acoustic metamaterials whose dispersion and propagation properties results from the use of geometric inhomogeneities in the form of Acoustic Black Holes (ABH). The ABH is an…
Modern meta-materials allow one to construct electromagnetic media with almost arbitrary bespoke permittivity, permeability, and magneto-electric tensors. If (and only if) the permittivity, permeability, and magneto-electric tensors satisfy…
We study electronic properties as a function of the six types of local environments found in the octagonal tiling. The density of states has six characteristic forms, although the detailed structure differs from site to site since no two…
The understanding of lattice instabilities is of vast importance in material science. The famous example is the Peierls instability of one-dimensional metals and for strongly-nested Fermi surfaces in two and three dimensions. Through an…
The notion of strong electronic correlations arose in the context of $d$-metal oxides such as NiO but can be exemplified on systems as simple as the H$_2$ molecule. Here we shed light on correlation effects on B$_6^{2-}$ clusters as found…
In the previous paper of this series [D. P. Varn, G. S. Canright, and J. P. Crutchfield, Physical Review B, submitted] we detailed a procedure--epsilon-machine spectral reconstruction--to discover and analyze patterns and disorder in…
Local positional disorder in soft, anharmonic materials has emerged as a central factor in shaping their electronic, vibrational, optical, and transport properties. Viewed mainly as a source of performance degradation, recent theoretical…
Chirality refers to the asymmetry of objects that cannot be superimposed on their mirror image. It is a concept that exists in various scientific fields and has profound consequences. Although these are perhaps most widely recognized within…
Plutonium (Pu), in which the 5$f$ valence electrons always wander the boundary between localized and itinerant states, exhibits quite complex crystal structures and unprecedentedly anomalous properties with respect to temperature and…
Defect pyrochlore oxides have attracted a great interest as promising luminescent materials due to their flexible composition and high electron/hole mobility. In this work, we investigate the structural and electronic properties of…
Biological active matter like the cytoskeleton or tissues are characterized by their ability to transform chemical energy into mechanical stress. In addition, it often exhibits orientational order, which is essential for many cellular and…
A model of diluted random field sustained by quenched volume deformations is shown to reproduce puzzling physical features found in X(CN)_{x}Y_{1-x} mixed cyanide crystals. X is an alkali metal (K, Na or Rb) and Y is a spherical halogen ion…
Cyano-bridged bimetallic hybrid Prussian Blue one- to three-dimensional (1D-3D) coordination polymers based on [M(CN)6]3- (M = Fe, Cr, Mn) have attracted great attention because of their rich and interesting structures and magnetic…
Stacking mismatches in hexagonal boron nitride (h-BN) nanostructures affect their photonic, mechanical, and thermal properties. To access information about the stacked configuration of layered ensembles, highly sophisticated techniques like…
First-principles calculations reveal a large cooperative coupling of Jahn-Teller (JT) distortion to oxygen-octahedron rotations in perovskite LaMnO$_3$. The combination of the two distortions is responsible for stabilizing the strongly…
Our understanding of physical properties of quasicrystals owes a great deal to studies of tight-binding models constructed on quasiperiodic tilings. Among the large number of possible quasiperiodic structures, two dimensional tilings are of…
Laser powder bed fusion (L-PBF) additive manufacturing offers a remarkable balance of strength and ductility across many structural alloys. However, L-PBF alloys often display much lower fracture toughness, in some cases up to 70% below…