Related papers: Crystal structures of dodecaborides: complexity in…
We report a neutron scattering study of the metallic triangular lattice antiferromagnet PdCrO$_2$. Powder neutron diffraction measurements confirm that the crystalline space group symmetry remains $R\bar{3}m$ below $T_N$. This implies that…
The electronic band structure of many compounds, e.g., carbon-based structures, can exhibit essentially no dispersion. Models of electrons in flat-band lattices define non-perturbative strongly correlated problems by default. We construct a…
We present theoretical studies of morphology, stability, and electronic structure of monolayer hexagonal CBN alloys with rich content of h-BN and carbon concentration not exceeding 50 %. Our studies are based on the bond order type of the…
Using density functional theory (DFT), Hartree-Fock, exact diagonalization, and numerical renormalization group methods we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and…
Density-functional calculations of lattice dynamics and high-resolution synchrotron powder diffraction uncover antiferroelectric distortion in the kagome francisite Cu$_3$Bi(SeO$_3$)$_2$O$_2$Cl below 115K. Its Br-containing analogue is…
A theoretical study of the structure formation observed very recently [Phys. Rev. Lett. 90, 128303 (2003)] in binary colloids is presented. In our model solely the dipole-dipole interaction of the particles is considered,…
The properties of a system of charged particles on a 2D lattice, subject to an anisotropic Jahn-Teller-type interaction and 3D Coulomb repulsion are investigated. In the mean-field approximation without Coulomb interaction, the system…
In this paper, we show that first-principle calculations using a van der Waals density functional (vdW-DF), [Phys. Rev. Lett. $\mathbf{92}$, 246401 (2004)] permits determination of molecular crystal structure. We study the crystal…
The Jahn-Teller effect refers to the symmetry-lowering geometrical distortion in a crystal (or non-linear molecule) due to the presence of a degenerate electronic state. Usually, the Jahn-Teller distortion is not polar. Recently, GaV4S8…
The proton structure function is re-deduced from the data of deep inelastic electron-proton scattering after enhanced correction that is made due to the multiple scattering effect. The Glauber approach is used to account for the multiple…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
A novel method for the calculation of the energy dispersion relation (EDR) and density of states (DOS) in one (1D) and two (2D) dimensions is introduced and applied to linear lattices (1D) and square and hexagonal lattices (2D). The (van…
Copper borate Cu$_3$(BO$_3$)$_2$ is a complex compound with a layered crystallographic structure in which the Jahn-Teller active and magnetic copper Cu$^{2+}$ ions occupy sixteen nonequivalent positions in the unit cell displaying…
We investigate the $E_g \otimes e_g$ Jahn-Teller system for the purpose to reveal the nature of quantum chaos in crystals. This system simulates the interaction between the nuclear vibrational modes and the electronic motion in non-Kramers…
Discovering the physical requirements for meeting the indefinite permittivity in natural material as well as proposing a new natural hyperbolic media offer a possible route to significantly improve our knowledge and ability to confine and…
Elastic electron scattering from oriented odd-Aaxially deformed nuclei is studied in the plane-wave Born approximation. The nuclear structure is described within a microscopic selfconsistent Skyrme deformed Hartree-Fock approximation with…
We investigate the electronic structure of the strongly anisotropic, quasi low dimensional purple bronze Li0.9Mo6O17. Building on all-electron ab-initio band structure calculations we obtain an effective model in terms of four maximally…
We propose a general approach to analyse diagonal ordering patterns in bosonic lattice models with algebraically decaying density-density interactions on arbitrary lattices. The key idea is a systematic search for the energetically best…
An effective spin model for Mott insulators is determined by the symmetries involved among magnetic sites, electron fillings, and their interactions. Such a spin Hamiltonian offers insight to mechanisms of magnetic orders and magnetic…
Dielectric breakdown has historically been of great interest from the perspectives of fundamental physics and electrical reliability. However, to date, the anisotropy in the dielectric breakdown has not been discussed. Here, we report an…