相关论文: Phase Diagram of Boron Carbide With Variable Carbo…

We use density functional theory based first-principles methods to study the magnetism in a 2D hexagonal BN sheet induced by the different concentrations of oxygen and silicon atoms substituting for nitrogen (O$_\mathrm{N}$) and boron…

We present a comprehensive first-principles investigation of three novel two-dimensional carbon allotropes: alpha-, beta-, and gamma-TODD-Graphene (TODD-G), composed of 3-8-12-16, 3-8-12-16, and 3-4-8-12 interconnected carbon rings with…

Two-dimensional boron (borophene) is featured by its structural polymorphs and distinct in-plane anisotropy, opening opportunities to achieve tailored electronic properties by intermixing different phases. Here, using scanning tunneling…

We have studied the effects of a disordered optical potential on the transport and phase coherence of a Bose-Einstein condensate (BEC) of 7Li atoms. At moderate disorder strengths (V_D), we observe inhibited transport and damping of dipole…

Conventional barocaloric materials typically exhibit limited operating temperature ranges. In contrast, KPF$_6$ has recently been reported to achieve an exceptional all-temperature barocaloric effect (BCE) via pressure-driven phase…

We consider the coupling between an external electric field and dissociated ions embedded in anisotropic polarizable media such as block copolymers. We argue that the presence of such ions can induce strong morphological changes and even…

We study various manifestations of structural crossover in the properties of a binary mixture of hard-spheres. For homogeneous mixtures that are sufficiently asymmetric, there is a crossover line in the phase diagram such that for…

For Y$_2$C$_3$ with a superconducting critical temperature (T$_c$) $\sim$18 K, zone-center imaginary optical phonon modes have been found for the high-symmetry $I$-$43d$ structure due to C dimer wobbling motion and electronic instability…

I study the experimentally observed metal-to-metal structural phase transition in NaTiO$_2$ using density functional calculations. I do not find the previously proposed low-temperature structure energetically favorable with respect to the…

We propose a phase diagram for the vortex structure of high temperature superconductors which incorporates the effects of anisotropy and disorder. It is based on numerical simulations using the three-dimensional Josephson junction array…

Isotopic substitution of boron and carbon is applied for the identification of the vibrational modes of heavily boron-doped diamond synthesized by high-pressure high-temperature technique. None of the bands in the Raman spectra are shifting…

We analyze spin-dependent energetics and conductance for one dimensional (1D) atomic carbon wires consisting of terminal magnetic (Co) and interior nonmagnetic (C) atoms sandwiched between gold electrodes, obtained employing…

Coherent bremsstrahlung of high energy electrons moving in a three-dimensional imperfect periodic lattice consisting of a complicated system of atoms is considered. On the basis of the normalized probability density function of the…

A mixture of hard squares, dimers and vacancies on a square lattice is known to undergo a transition from a low-density disordered phase to high-density columnar ordered phase. Along the fully packed square-dimer line, the system undergoes…

In this work, we present large-scale electron-correlated computations on various conformers of B$_{12}$H$_{12}$ and B$_{12}$H$_{6}$ clusters, to understand the reasons behind the high stability of di-anion icosahedron ($I_{h}$) and…

Single crystals of a metal organic complex \ce{(C5H12N)CuBr3} (\ce{C5H12N} = piperidinium, pipH for short) have been synthesized and the structure was determined by single-crystal X-ray diffraction. \ce{(pipH)CuBr3} crystallizes in the…

We establish the phase diagram of the disordered three-dimensional Bose-Hubbard model at unity filling, which has been controversial for many years. The theorem of inclusions, proven in Ref. [1], states that the Bose glass phase always…

A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…

A combinatorial approach is employed to investigate the atomic and electronic structures of a metal vacancy in titanium carbide. It turns out that the usual relaxed geometry of the vacancy is just a metastable state representing a local…

Recent experiments on Mn doped multiferroic $CoCr_{2}O_{4}$ indicate that a possible distribution of Mn atoms among tetrahedrally and octahedrally coordinated sites in the spinel lattice give rise to different variations in the structural…