相关论文: High-energy nitrogen rings stabilized by superatom…

Spatially nonhomogeneously spin polarized nuclei are proposed as a new mechanism to monitor electron states in a nanostructure, or as a means to createn and, if necessary, reshape such nanostructures in the course of the experiment. We…

The high-pressure phases of FeO and MnO were studied by the first principles calculations. The present theoretical study predicts that the high-pressure phase of MnO is a metallic normal B8 structure (nB8), while that of FeO should take the…

The stability, electronic and magnetic properties of Fe atoms adsorbed on the self-assembled Bi-dimer lines nanostructure on the H/Si(001) surface are addressed by spin-density functional calculations. Our results show that Fe adatoms are…

The phase stabilities and ordering tendencies in the quaternary full-Heusler alloys NiCoMnAl and NiCoMnGa have been investigated by in-situ neutron diffraction, calorimetry and magnetization measurements. NiCoMnGa was found to adopt the…

Diatomic nitrogen is an archetypal molecular system known for its exceptional stability and complex behavior at high pressures and temperatures, including rich solid polymorphism, formation of energetic states, and an insulator-to-metal…

Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…

We analyze a 1-d ring structure composed of many two-level systems, in the limit where only one excitation is present. The two-level systems are coupled to a common environment, where the excitation can be lost, which induces super and…

We develop a generalized grand canonical potential for the ballistic nonequilibrium electron distribution in a metal nanowire with a finite applied bias voltage. Coulomb interactions are treated in the self-consistent Hartree approximation,…

Nuclear magnetic resonance (NMR) imaging with shallow nitrogen-vacancy (NV) centers in diamond offers an exciting route toward sensitive and localized chemical characterization at the nanoscale. Remarkable progress has been made to combat…

Using ab initio evolutionary simulations, we predict the existence of five novel stable Li-N compounds at pressures from 0 to 100 GPa (Li13N, Li5N, Li3N2, LiN2, and LiN5). Structures of these compounds contain of isolated N ions, N2 dimers,…

We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…

We attribute the structural phase transition (SPT) in the parent compounds of the iron pnictides to orbital ordering. Due to the anisotropy of the $d_{xz}$ and $d_{yz}$ orbitals in the $xy$ plane, a ferro-orbital ordering makes the…

A simulated annealing (SA) approach is employed in the determination of different tight binding (TB) sets of parameters for the nitride semiconductors AlN, GaN and InN, as well their limitations and potentialities are also discussed. Two…

We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…

Beryllium polynitrides, BeN4 is a novel layered material, which has been most recently fabricated under high pressure (Phys. Rev. Lett. 126(2021), 175501). As a new class of 2D materials, in this work we conduct first-principles…

Using spin polarized density functional theory (DFT) based calculations, combined with ab-initio molecular dynamics simulation, we carry out a systematic investigation of the bimetallic Ni$_{13-n}$Ag$_n$ nano clusters, for all compositions.…

The structural stability, electronic structure, and bonding characteristics of the silver-doped boron cluster B18Ag2 were investigated using density functional theory (DFT) combined with global optimization techniques. Basin-hopping…

The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going…

High-entropy alloys (HEAs) composed of multiple principal elements have been shown to offer improved radiation resistance over their elemental or dilute-solution counterparts. Using NiCoFeCrMn HEA as a model, here we introduce carbon and…

Polymeric nitrogen with single bonds can be created from the molecular form at high pressure and due to large energy difference between triple and single bonds it is interesting as energetic material. Its structure and properties are,…