相关论文: Electronic origin of the orthorhombic Cmca structu…
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
The pressure-induced transition of vanadium from BCC to rhombohedral structures is unique and intriguing among transition metals. In this work, the stability of these phases is revisited by using density functional theory. At finite…
The orthorhombic phase of Si-doped Fe carbide is synthesized at high pressures and temperatures using laser-heated diamond anvil cell (LHDAC), followed by its characterization using X-ray diffraction (XRD) measurements, Transmission…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
We study a bilayer GaAs hole system that hosts two distinct many-body phases at low temperatures and high perpendicular magnetic fields. The higher-density (top) layer develops a Fermi sea of composite fermions (CFs) in its half-filled…
Boron Carbide exhibits a broad composition range, implying a degree of intrinsic substitutional disorder. While the observed phase has rhombohedral symmetry (space group R3(bar)m), the enthalpy minimizing structure has lower, monoclinic,…
The optical conductivity $\sigma_{1}(\omega)$ of Eu$_{1-x}$Ca$_{x}$B$_{6}$ has been obtained from reflectivity and ellipsometry measurements for series of compositions, $0\leq x\leq 1$. The interband part of $\sigma_{1}(\omega) $ shifts…
We present an effective description for the crystal structures of pnictogen elemental solids. In these materials, each atom contains three valence electrons in $p$ orbitals. They are shared between neighbouring atoms to form valence bonds.…
Alkalies are considered to be simple metals at ambient conditions. However, recently reported theoretical and experimental results have shown an unexpected and intriguing correlation between complex structures and an enhanced…
Electronic structures of carbides with the rocksalt structure were calculated by full potential electronic codes solving the Kohn-Sham equation. Bonding characters were analyzed by constructing tight-binding Hamiltonian based on…
$Pb_{0.4}Bi_{1.6}Sr_2CaCu_2O_{8+x}$ ($Bi(Pb)-$2212) single crystal samples were studied using transmission electron microscopy (TEM), $ab-$plane ($\rho_{ab}$) and $c-$axis ($\rho_c$) resistivity, and high resolution angle-resolved…
The anisotropic electronic structure responsible for the antiferromagnetic transition in CeRu$_2$Al$_{10}$ at the unusually high temperature of $T_0$ = 28 K was studied using optical conductivity spectra, Ce 3d X-ray photoemission spectra,…
Starting from Cs2CuCl4 and Cs2CuBr4 our project focuses on the growth of the Cs2CuCl4-xBrx mixed crystals from aqueous solution and the investigation of the occurring structural variations. The well known orthorhombic structure (space group…
The atomic and electronic structure of the p-type transparent amorphous semiconductor CuI is calculated by ab-initio molecular dynamics. It is found to consist of a random tetrahedrally bonded network. The hole effective mass is found to be…
The changes in magnetic properties of Ce(Fe0.9Co0.1)2 compound with increasing disorder are discussed in the paper. Homogeneous alloys are known to undergo the phase transition from ferromagnetic to antiferromagnetic state accompanied by…
In an attempt to provide a clearer understanding of the impressive increase in T_c under pressure in elemental Li, linear response calculation of the phonon dispersion curves, electron-phonon matrix elements, phonon linewidths and mode…
We use molecular dynamics as a tool to understand the structure and phase transitions [Osman et. al. J. Phys. Chem. B 2000, 104, 4433; 2002, 106, 653] in alkylammonium micas. The consistent force field 91 is extended for accurate simulation…
Among many-body instabilities in correlated quantum systems, electronic nematicity, defined by the spontaneous breaking of rotational symmetry, has emerged as a critical phenomenon, particularly within high-temperature superconductors.…
The material KNi$_2$Se$_2$ has recently been shown to possess a number of striking physical properties, many of which are apparently related to the mixed valency of this system, in which there is on average one quasi-localized electron per…
The superconducting pyrochlore oxide Cd2Re2O7 shows a structural transition with inversion symmetry breaking (ISB) at Ts1 = 200 K. A recent theory [L. Fu, Phys. Rev. Lett. 115, 026401 (2015)] suggests that the origin is an electronic…