相关论文: Structural complexity in Prussian blue analogues
We revisit first-principles predictions of structural, ferroelectric, and electronic properties in aluminum-based III-V nitride alloys, focusing on Al1-xScxN and Al1-xBxN. Using density functional theory within a unified 48-atom supercell…
The deviation of positions of atoms from their ideal lattice sites in crystalline solid state systems causes distortion and can lead to variation in structural [1] and functional properties [2]. Distortion in molecular systems has been…
First-principles calculations through a FLAPW-GGA method for six possible polymorphs of ruthenium mononitride RuN with various atomic coordination numbers CNs: cubic zinc blende (ZB) and cooperite PtS-like structures with CNs = 4; cubic…
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…
P\"oschl-Teller-driven solutions for quantum mechanical fluctuations are triggered off by single scalar field theories obtained through a systematic perturbative procedure for generating deformed defects. The analytical properties…
Novel halide perovskites with improved stability and optoelectronic properties can be designed via composition engineering at cation and/or anion sites. Data-driven methods, especially high-throughput first principles computations and…
A fundamental characteristic of matter is its ability to form ordered structures under the right thermodynamic conditions. Predicting these structures - and their properties - from the attributes of a material's building blocks is the holy…
Recently, there has been growing interest on primordial ``blue" ($n>1$) perturbation spectra, motivated both by a composite set of observational data on large scales and from the point of view of theoretical model building. After reviewing…
Determination of the chemical and spectroscopic natures of defects in materials such as hexagonal boron nitride (h-BN) remains a serious challenge for both experiment and theory. To establish basics needs for reliable calculations, we…
Current research on three-dimensional metamaterial has largely focused on conventional strut, plate, and shell-based lattice designs. Although these designs offer several advantages, they possess inherent limitations that can restrict their…
We explore connections between three structures associated with the cohomology of the moduli of 1-dimensional stable sheaves on $\mathbb{P}^2$: perverse filtrations, tautological classes, and refined BPS invariants for local $\mathbb{P}^2$.…
K$_2$ReCl$_6$ belongs to the antifluorite family and exhibits a sequence of structural transitions above the onset of magnetic order at $T_N$ = 12 K. Because of its 5d3 electronic configuration in an octahedral coordination, the ground…
The electronic structure of rhombohedral sp2 hybridized boron nitride (r-BN) is characterized by X-ray absorption near-edge structure spectroscopy. Measurements are performed at the boron and nitrogen K-edges (1s) and interpreted with…
Nickel-based superalloys and near-equiatomic high-entropy alloys containing Molybdenum are known for higher temperature strength and corrosion resistance. Yet, complex solid-solution alloys offer a huge design space to tune for optimal…
We introduce a design principle for mechanical metamaterials based on "odd elasticity, once removed." By revisiting classic results relating the variation of Cauchy stress and Lagrangian strain around a prestressed reference state, we show…
A mathematical framework is developed to describe tilted perovskites using a tensor description of octahedral deformations. The continuity of octahedral tilts through the crystal is described using an operator which relates the deformations…
The AlPdMn quasicrystal approximants xi, xi', and xi'_n of the 1.6 nm decagonal phase and R, T, and T_n of the 1.2 nm decagonal phase can be viewed as arrangements of cluster columns on two-dimensional tilings. We substitute the tiles by…
Novel ordered intermetallic compounds have stimulated much interest. Ru-Al alloys are a prominent class of high-temperature structural materials, but the experimentally reported crystal structure of the intermetallic Ru2Al5 phase remains…
The hexagonal ZrNiAl-type (space group: P-62m) and the tetragonal Mo2FeB2-type (space group: P4/mbm) structures, which are frequently formed in the same Yb-based alloys and exhibit physical properties related to valence-fluctuation, can be…
The cubic Prussian Blue (PB) analog, Zn3 [Fe(CN)6]2, has been studied by X-ray powder diffraction and inelastic neutron scattering (INS). X-ray data collected at 300 and 84 K revealed negative thermal expansion (NTE) behaviour for this…