相关论文: New ZrB$_2$ polymorphs: First-principles calculati…
The planar hexagonal phase of ZnO, known as h-ZnO, g-ZnO, {\alpha}-ZnO, the Bk structure, the 5-5 phase, the {\alpha}-BN phase, etc., has P63/mmc symmetry and is implicated in ferroelectric switching mechanisms for wurtzite-ZnO. It is…
The purpose of this paper is to exhibit infinite families of conjugate projective curves in a number field whose complement have the same abelian fundamental group, but are non-homeomorphic. In particular, for any $d>3$ we find Zariski…
Borides are a versatile material family with various properties for valuable applications. Conventional magnetism, such as ferromagnetism and antiferromagnetism in borides, have been extensively studied. However, research on unconventional…
We revisit the densest binary sphere packings (DBSP) under the periodic boundary conditions and present an updated phase diagram, including newly found 12 putative densest structures over the $x - \alpha$ plane, where $x$ is the relative…
In this paper we report a theoretical study of the static dipole polarizability of two one-dimensional structures: (a) linear carbon chains C$_{n} (n=2-10)$ and (b) ladder-like planar boron chains B$_{n} (n=4-14)$. The polarizabilities of…
Barium zirconate BaZrO3 is one of few perovskites that is claimed to retain an average cubic structure down to 0K at ambient pressure, while being energetically very close to a tetragonal phase obtained by condensation of a soft phonon mode…
High energy x-ray diffraction measurements on Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_3$ (PZN) single crystals show that the system does not have a rhombohedral symmetry at room temperature as previously believed. The new phase (X) in the bulk of the…
New metal-ordered manganites RBaMn_{2}O_{6} have been synthesized and investigated in the structures and electromagnetic properties. RBaMn_{2}O_{6} can be classified into three groups from the structural and electromagnetic properties. The…
Double-layered Sr3Ru2O7 has received phenomenal consideration because it exhibits a plethora of exotic phases when perturbed. New phases emerge with the application of pressure, magnetic field, or doping. Here we show that creating a…
Two novel of boron-rich selenides, orthorhombic B$_6$Se and rhombohedral B$_{12}$Se, have been recently synthesized at high pressure - high temperature conditions. Room-temperature compressibilities of these phases were studied in a diamond…
In this paper, three novel metallic sp2/sp3 -hybridized Boron Nitride (BN) polymorphs are proposed by first-principles calculations. One of them, named as tP-BN, is predicted based on the evolutionary particle swarm structural search. tP-BN…
Transition-metal honeycomb compounds are capturing scientific attention due to their distinctive electronic configurations, underscored by the triangular-lattice spin-orbit coupling and competition between multiple interactions, paving the…
Density-functional theory within a Berry-phase formulation of the dynamical polarization is used to determine the second-order susceptibility $\chi^{(2)}$ of lithium niobate (LiNbO$_3$). Defect trapped polarons and bipolarons are found to…
Density functional theory calculations have been used to identify stable layered Li-$M$-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium…
In materials science, it is often assumed that ground state crystal structures predicted by density functional theory are the easiest polymorphs to synthesize. Ternary nitride materials, with many possible metastable polymorphs, provide a…
A combination of theoretical calculation and the experimental synthesis to explore the new ternary compound is demonstrated in the Sr-Pt-Bi system. Since Pt-Bi is considered as a new critical charge-transfer pair for superconductivity, it…
The structure of superheavy elements newly discovered in the $^{208}$Pb($^{86}$Kr,n) reaction at Berkeley is systematically studied in the Relativistic Mean Field (RMF) approach. It is shown that various usually employed RMF forces, which…
Modern compound prediction methods can efficiently screen large numbers of crystal structure phases and direct the experimental search for new materials. One of the most challenging problems in alloy theory is the identification of stable…
The compounds, Gd6Co1.67Si3 and Tb6Co1.67Si3, recently reported to form in a Ce6Ni2Si3-derived hexagonal structure (space group: P6_3 / m) and to order magnetically below 295 and 190 K respectively, have been investigated by detailed…
We show that the homotopy groups of a Moore space $P^n(p^r)$, where $p^r \neq 2$, are $\mathbb{Z}/p^s$-hyperbolic for $s \leq r$. Combined with work of Huang-Wu, Neisendorfer, and Theriault, this completely resolves the question of when…