相关论文: The structure and composition statistics of 6A bin…
This work presents a simple scheme for finding new crystalline compounds by adapting structure types from neighbor atoms compounds. The approach is demonstrated for the selenide and sulfide families of binary compounds. It predicts ten new…
Whereas knowledge of a crystalline material's unit cell is fundamental to understanding the material's properties and behavior, there are not obvious analogues to unit cells for disordered materials despite the frequent existence of…
The stability and bonding of the ternary complex K$_2$PtCl$_6$ structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important,…
Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space,…
In actinide systems, the 5f electrons experience a uniquely delicate balance of effects and interactions having similar energy scales, which are often difficult to properly disentangle. This interplay of factors such as the dual nature of…
In this paper we address the characterization of the structure of condensed materials, periodic and non-periodic. Carrying out an extensive study of over 7000 different groundstate structures of a 2D lattice model of binary packing, we find…
We model the electronic properties of thin films of binary compounds with stacked layers where each layer is a two-dimensional honeycomb lattice with two atoms per unit cell. The two atoms per cell are assigned different onsite energies in…
We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search…
By high-throughput calculations based on the density functional theory, we construct a structure map for AB$_2$ type monolayers of 3844 compounds which are all the combinations of 62 elements selected from the periodic table. The structure…
Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space.…
The constitutive characterization of the uniformity and homogeneity of binary elastic composites is presented in terms of a combination of the material groupoids of the individual constituents. The incorporation of these two groupoids…
Ternary C_{x}N_{y}O_{z} compounds are actively researched as novel high energy density and ultrahard materials. Although some synthesis work has been performed at ambient conditions, very little is known about the high pressure chemistry of…
Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a longstanding goal in condensed matter physics and materials science. Recently, the transition metal chalchogenides including selenium…
Within 4 different crystal structures, 2280 ternary intermetallic configurations have been investigated via high-throughput density functional theory calculations in order to discover new semiconducting materials. The screening is…
The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various…
We review topological properties of two series of ternary compounds AMgBi (A=K, RB, Cs) and ABC with a hexagonal ZrBeSi type structure. The first series of materials AMgBi are predicted to be topological critical Dirac semimetals. The…
The link between crystal and electronic structure is crucial for understanding structure-property relations in solid-state chemistry. In particular, it has been instrumental in understanding topological materials, where electrons behave…
Interest in inorganic ternary nitride materials has grown rapidly over the past few decades, as their diversity of chemistries and structures make them appealing for a variety of applications. Due to synthetic challenges posed by the…
A theoretical study of the structure formation observed very recently [Phys. Rev. Lett. 90, 128303 (2003)] in binary colloids is presented. In our model solely the dipole-dipole interaction of the particles is considered,…
Crystal structures define how matter is organized at the atomic level. In the realm of crystalline inorganic materials, new structure types are rarely found, and most experimentally-realized structural motifs were established decades ago.…