相关论文: The structure and composition statistics of 6A bin…
We carry out a computational study on the geometric and electronic properties of multi-layers of silicene in different stacking configurations using a state-of-art abinitio density functional theory based calculations. In this work we…
Traditional member-based two-step design approaches included in current structural codes for steel structures, as well as more recent system-based direct-design alternatives, require building rigorous structural reliability frameworks for…
Using a motif-network search scheme, we studied the tetrahedral structures of the dilithium/disodium transition metal orthosilicates A2MSiO4 with A = Li or Na and M = Mn, Fe or Co. In addition to finding all previously reported structures,…
Structural cellular materials in nature, such as wood, trabecular bone, corals, and dentin combine complex biological functions with structural roles, such as skeletal support and impact protection1,2. They feature complex structural…
We investigate the crystallization of amorphous arsenic-selenium alloys with 0%, 0.5%, 2%, 6%, 10%, and 19% arsenic by atomic concentration using synchrotron X-ray absorption spectroscopy. We identify crystalline order using the extended…
The formation and dynamics of a wide variety of binary two-dimensional ordered structures and superlattices are investigated through a phase field crystal model with sublattice ordering. Various types of binary ordered phases, the phase…
2D materials hold transformative promise for next-generation nanoelectronics. However, successfully integrating these materials from laboratory-scale discoveries into real-world devices depends on precisely controlling their properties,…
Complex band structure generalizes conventional band structure by also considering wavevectors with complex components. In this way, complex band structure describes both the bulk-propagating states from conventional band structure and the…
Single crystals of Sc5Rh6Sn18 were grown from Sn-flux. The crystal structure (SG: I41/acd, a = 13.5529(2) {\AA}, c = 27.0976(7) {\AA}) was studied by high-resolution X-ray diffraction on powder and single crystal material as well as by TEM.…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…
We analyze the occurrence of in-plane anisotropy in the electronic, magnetic, elastic and transport properties of more than one thousand 2D materials from the C2DB database. We identify hundreds of anisotropic materials and classify them…
Computer simulations using atomistic model are carried out to investigate the stability of ternary systems of pure or mixed fatty alcohols, cetrimide, and water. These semi$-$solid oil-in-water systems are used as the main component of…
We introduce a notion of ternary distributive algebraic structure, give examples, and relate it to the notion of a quandle. Classification is given for low order structures of this type. Constructions of such structures from ternary…
The development of new high dielectric materials is essential for advancement in modern electronics. Oxides are generally regarded as the most promising class of high dielectric materials for industrial applications as they possess both…
Topological surface states, a new kind of electronic state of matter, have recently been observed on the cleaved surfaces of crystals of a handful of small band gap semiconductors. The underlying chemical factors that enable these states…
While the parameters of atomic nuclei, Z and A, indicate a general structural pattern for the nuclei, their exact masses in their fine differences seem not to exhibit the orderly kind of logical system that systematic and orderly nature…
The local structure study reveals important aspects of the physical properties, because it is closely related to the electronic structure. Standard crystallographic analysis based on a space group fails to observe disorder in the crystal…
A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…
We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…