相关论文: Phase Diagram of Boron Carbide With Variable Carbo…
Phase diagram of an Ising-spin Kondo lattice model on a triangular lattice near 1/3-filling is investigated by Monte Carlo simulation. We identify a partially disordered phase with coexistence of magnetic order and paramagnetic moments,…
We report the first observation of substitutional silicon atoms in single-layer hexagonal boron nitride (h-BN) using aberration corrected scanning transmission electron microscopy (STEM). The medium angle annular dark field (MAADF) images…
This paper presents an experimental and theoretical study of the distribution of carbon atoms in the octahedral interstitial sites of the face-centered cubic (fcc) phase of the iron-carbon system. The experimental part of the work consists…
We present {\it ab initio} and self-consistent tight-binding calculations on the band structure of single wall semiconducting carbon nanotubes with high degrees (up to 25 %) of boron substitution. Besides a lowering of the Fermi energy into…
Boron forms compounds with nearly all metals, with notable exception of copper and other group IB and IIB elements. Here, we report an unexpected discovery of ordered copper boride grown epitaxially on Cu(111) under ultrahigh vacuum.…
Thermodynamic experiments as well as Raman scattering have been used to study the magnetic instabilities in the spin-tetrahedra systems Cu_2Te_2O_5X_2, X=Cl and Br. While the phase transition observed in the Cl system at T_o=18.2 K is…
We systematically investigated electronic evolutions of non-symmorphic borophene with chemical environments that were realized by the ion exchange method. Electronic structures can be characterized by the topological $Z_2$ invariant.…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
We report on a novel reconstruction of the alpha-boron (111) surface, discovered using an ab initio evolution structure search, and reveal that it has an unexpected neat structure and much lower surface energy than the recently proposed…
A highly efficient semi-empirical Hamiltonian has been developed and applied to model the compact boron clusters with the intermediate size. The Hamiltonian, in addition to the inclusion of the environment-dependent interactions and…
Using the self-consistent Born approximation, we study a topological phase transition appearing in bulk HgCdTe crystals induced \emph{uncorrelated} disorder due to both randomly distributed impurities and fluctuations in Cd composition. By…
We use quantum Monte Carlo simulations to study the effect of disorder, in the form of a disordered chemical potential, on the phase diagram of the hard core bosonic Hubbard model in two dimensions. We find numerical evidence that in two…
By means of variable-composition evolutionary algorithm coupled with density functional theory and in combination with aberration-corrected high-resolution transmission electron microscopy experiments, we have studied and characterized the…
By means of Diffusion Monte Carlo calculations, we obtained the complete phase diagrams of H$_2$ adsorbed on the outer surface of isolated armchair carbon nanotubes of radii ranging from 3.42 to 10.85 \AA. We only considered density ranges…
The Bohr-Mottelson Hamiltonian, with an octic potential in the $\beta$-deformation variable, is numerically solved for a $\gamma$-unstable symmetry of the nuclear system. The analytical structure of the model allows the description of…
The structures, stability, mechanical and electronic properties of a-boron and its twined brother a*-boron have been studied by first-principles calculations. Both a-boron and a*-boron consist of equivalent icosahedra B12 clusters in…
The study of (quantum) phase transitions in heavy-fermion compounds relies on a detailed understanding of the microscopic control parameters that induce them. While the influence of external pressure is rather straight forward, atomic…
The formation of boron carbide under high pressures and from elemental reactants has been studied and optimum parameters have been determined by varying the (P, T, reactants) conditions. To this end, stoichiometric mixtures of commercial…
The fully halogenated or hydrogenated B12X12 (X = H, F, Cl, Br and I) clusters are confirmed to be icosahedral. On the other hand, the bare B12 cluster is shown to have a planar structure. A previous study showed that a transformation from…
We study the effect of structural disorder on the transition from the bound states in the continuum (BICs) to quasi-BICs by the example of the periodic photonic structure composed of two layers of parallel dielectric rods. We uncover the…