相关论文: Metastability relationship between two- and three-…
We have successfully synthesized single crystals, solved the crystal structure, and studied the magnetic properties of a new family of copper halides (C$_4$H$_{14}$N$_2$)Cu$_2X_6$ ($X$= Cl, Br). These compounds crystallize in an…
This work reports the structural instability at T=0 K of the U2Mo compound in the structure C11b under the distortion related to the C66 elastic constant. The electronic properties of U2Mo such density of states (DOS), bands and Fermi…
Solid materials possess both long-range order and some degree of disorder are critical for understanding the nature of crystal and glassy state, but how to controllable introduce specific type of disorder into a crystalline material is a…
We report results of density-functional theory calculations on the structural, magnetic, and electronic properties of (1x1)-structures of Co on Cu(001) for coverages up to two monolayers. In particular we discuss the tendency towards phase…
Employing ab initio calculations, we discuss chemical, mechanical, and dynamical stability of MoN-TaN solid solutions together with cubic-like MoN/TaN superlattices, as another materials design concept. Hexagonal-type structures based on…
Customarily, in-plane auxeticity and synclastic bending behavior (i.e. out-of-plane auxeticity) are not independent, being the latter a manifestation of the former. Basically, this is a feature of three-dimensional bodies. At variance,…
Motivated by the recent synthesis of Ba$_2$CuO$_{3+\delta}$ (BCO), a high temperature superconducting cuprate with putative $d_{3z^2-r^2}$ ground state symmetry, we investigated its electronic structure by means of Cu $L_3$ x-ray absorption…
The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…
The electronic structure and energetic stability of A$_2$BX$_6$ halide compounds with the cubic and tetragonal variants of the perovskite-derived K$_2$PtCl$_6$ prototype structure are investigated computationally within the frameworks of…
A thin flat rectangular plate supported on its edges and subjected to in-plane loading exhibits stable post-buckling behaviour. However, the introduction of a nonlinear (softening) elastic foundation may cause the response to become…
Three-dimensional theories with cubic symmetry are studied using the machinery of the numerical conformal bootstrap. Crossing symmetry and unitarity are imposed on a set of mixed correlators, and various aspects of the parameter space are…
Configurational entropy can impact crystallization processes, tipping the scales between structures of nearly equal internal energy. Using alloyed single crystals of Gd2PdSi3 in the AlB2-type structure, we explore the formation of complex…
A new two-dimensional (2D) material, borophene (2D boron sheet), has been grown successfully recently on single crystal Ag substrates by two parallel experiments [Mannix \textit{et al., Science}, 2015, \textbf{350}, 1513] [Feng \textit{et…
Multi-stable mechanical structures find cutting-edge applications across various domains due to their reconfigurability, which offers innovative possibilities for engineering and technology advancements. This study explores the emergence of…
An orthotropic metamaterial is composed of elements arrayed periodically in space. The element includes two cuboid structures. The first structure is the basic structure of the element, and the second structure is the transformation of the…
Mechanism - collections of rigid elements coupled by perfect hinges which exhibit a zero-energy motion -- motivate the design of a variety of mechanical metamaterials. We significantly enlarge this design space by considering…
Stabilizing nitrogen-rich compound crystals under conventional conditions is a key issue in the development and application of high-energy density materials (HEDMs). Herein, a two-dimensional double-layer interlocked Li4(N5)2 nitrogen-rich…
$\alpha$-RuCl$_3$ has been proposed recently as an excellent playground for exploring Kitaev physics on a two-dimensional (2D) honeycomb lattice. However, structural clarification of the compound has not been completed, which is crucial in…
Quasicrystals whose building blocks are of mesoscopic rather than atomic scale have recently been discovered in several soft-matter systems. Contrary to metallurgic quasicrystals whose source of stability remains a question of great debate…
Recent STM measurements have revealed the existence of periodic charge modulations at the surface of certain cuprate superconductors. Here we show that the observed patterns are compatible with the formation of a three-dimensional crystal…