相关论文: High-energy nitrogen rings stabilized by superatom…
By means of molecular dynamics simulations based on the Billeter et al. [S. R. Billeter, A. Curioni, D. Fischer, and W. Andreoni, Phys. Rev. B {\bf 73}, 155329] environment-dependent classical force field we studied the structural features…
In this work, we investigate intrinsic magnetic properties of monolayer electrides LaBr$_{2}$ and La$_{2}$Br$_{5}$, where excess electrons do not reside at any atomic orbital and act as anions located at interstitial regions. Having…
Charged nitrogen dimers are ubiquitous in high-pressure binary metal-nitrogen systems. They are known to possess integer formal charges x varying from one through four. Here, we present the investigation of the binary alkali- and alkaline…
In the rapidly evolving field of quantum computing, niobium nitride (NbN) superconductors have emerged as integral components due to their unique structural properties, including a high superconducting transition temperature (Tc),…
Metal hydrogen exhibiting electron delocalization properties has been recognized as an important prospect for achieving controlled nuclear fusion, but the extreme pressure conditions required exceeding hundreds of GPa remain a daunting…
We investigate the magnetic structure of Mn3-xFexSn2 using neutron powder diffraction experiments and electronic structure calculations. These alloys crystallize in the orthorhombic Ni3Sn2 type of structure (Pnma) and comprise two…
Based on first-principles calculations we showed that superlattices of periodically repeated junctions of hydrogen saturated silicon nanowire segments having different lengths and diameters form multiple quantum well structures. The band…
Is it possible to design a supramolecular cage that would "solvate" the excess electron in the same fashion in which several solvent molecules do that co-operatively in polar liquids? Two general strategies are outlined for "electron…
We report a new approach to simulate amorphous networks of covalently bonded materials that leads to excellent radial distribution functions and realistic atomic arrangements. We apply it to generate the first ab initio structures of…
We have investigated the crystal, electronic, and magnetic structure of Mn5O8 by means of state of-the-art density functional theory calculations and neutron powder diffraction (NPD) measurements. This compound stabilizes in the monoclinic…
Without a periodic reference framework, local structures in noncrystalline solids are difficult to specify, but they still exert an enormous influence on materials properties. For example, thermomechanical responses of organic and inorganic…
The search for ultra hard materials is inevitable in high pressure device applications. Nitrides of group-14 elements have been foreseen as potential candidates in replacing existing hard materials. In a recent experiment, pyrite structures…
Characterizing the electronic structure of the iron--sulfur clusters in nitrogenase is necessary to understand their role in the nitrogen fixation process. One challenging task is to determine the protonation state of the intermediates in…
Nitrides in many ways are fascinating since they often appear as superconductors, high energy density and hard materials. Though there exist a large variety of nitrides, noble gas nitrides are long missing in nature. Pursuit of noble gas…
Hf and Zr nitrides are promising compounds for many technologically important areas, including high temperature structural applications, quantum computing and solar/optical applications. This article reports on a comprehensive…
We review neutron scattering investigations of the crystal structures, magnetic structures, and spin dynamics of the iron-based RFe(As,P)O (R=La, Ce, Pr, Nd), (Ba,Sr,Ca)Fe2As2, and Fe1+x(Te-Se) systems. On cooling from room temperature all…
To investigate cylindrical ultrathin copper nanowires, we performed atomistic simulations using the steepest descent method. The stable structures of the cylindrical ultrathin copper nanowires were multi-shell packs composed of coaxial…
Nickel vapor-deposited on the SrTiO$_3$(110) surface was studied using scanning tunneling microscopy, photoemission spectroscopy (PES), and density functional theory calculations. This surface forms a (4 $\times$ 1) reconstruction, composed…
Trapped singly-charged ions can crystallize as a result of laser cooling. The emerging structure depends on the number of particles and on the geometry of the trapping potential. In linear multipole radiofrequency traps, the geometry of the…
Mechanical properties, atomic and energy band structures of bare and hydrogen passivated Si$_{n}$Ge$_{n}$ nanowire superlattices have been investigated by using first-principles pseudopotential plane wave method. Undoped, tetrahedral Si and…