Related papers: Electronic origin of the orthorhombic Cmca structu…
We present results of all-electron electronic structure calculations for the recently discovered d electron heavy fermion compound LiV_2O_4. The augmented spherical wave calculations are based on density functional theory within the local…
The low-temperature structure of A1C60 (A=K, Rb) is an ordered array of polymerized C60 chains, with magnetic properties that suggest a non-metallic ground state. We study the paramagnetic state of this phase using first-principles…
The low-temperature structure of A1C60 (A=K, Rb) is an ordered array of polymerized C60 chains, with magnetic properties that suggest a non-metallic ground state. We study the paramagnetic state of this phase using first-principles…
We report the magnetic and magnetotransport properties with electronic band structure calculation of the Bi square net system PrAgBi$_2$. The magnetization and heat capacity data confirm the presence of a crystalline electric field (CEF)…
Starting from a model of rigid interacting C60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account i) van der Waals…
In quantum magnetic materials it is common to observe both static and dynamic lattice effects on the magnetic excitation spectrum. Less common is to find that the magnetic correlations have a significant impact on the phonon spectrum. Can…
$\text{BiFeO}_\text{3}$ has drawn a great attention over last several decades due to its promising multiferroic character. In the ground state the bulk $\text{BiFeO}_\text{3}$ is found to be in the rhombohedral phase. However, it has been…
A theoretical study proposes the atomic configuration of electron-beam irradiated C$_{60}$ thin films. We examined the electronic structure and electron-transport properties of the C$_{60}$ clusters using density-functional calculations and…
Charge order in cuprate superconductors is a possible source of anomalous electronic properties in the underdoped regime. Intra-unit cell charge ordering tendencies point to electronic nematic order involving oxygen orbitals. In this…
A major remaining challenge in the superconducting cuprates is the unambiguous differentiation of the composition and electronic structure of the CuO$_2$ layers and those of the intermediate layers. The large c axis for these materials…
Strongly correlated electrons at the verge of quantum criticality give rise to unconventional phases of matter and behaviors, with the discovery of new quantum critical materials driving synergistic advances in both experiments and theory.…
We present a re-examination of the electronic structure and Fermi Surface (FS) of Bi-Sr-Ca-Cu-O (BSCCO) as obtained from angle-resolved photoemission experiments. By applying a stricter set of FS crossing criteria as well as by varying the…
Structural and mechanical properties of B12-based orthorhombic metal carboborides are studied on the basis of first principle DFT approach. The simulations predict the existence of a new family of phases of the composition MeC2B12 (Me=Mg,…
An isolated calcium (Ca) atom has empty d-orbitals under ambient conditions. However, s-d band hybridization has been observed in both elemental Ca and compounds by manipulating thermodynamic conditions. Here, we reveal that the Ca 3d-band…
We investigate the electronic structure of a complex conventional superconductor, ZrB12 employing high resolution photoemission spectroscopy and ab initio band structure calculations. The experimental valence band spectra could be described…
The polymer phases of AC60 form distinct crystal structures characterized by the mutual orientations of the (C60-)n chains. We show that the direct electric quadrupole interaction between chains always favors the orthorhombic structure Pmnn…
Derivative structural polytypes coexisting with the rhombohedral A7 structure of elemental bismuth (Bi) have been discovered at ambient condition, based on microstructure analyses of pure Bi samples treated under high pressure and high…
Magnetic skyrmions are vortex-like topological spin textures often observed to form a triangular-lattice skyrmion crystal in structurally chiral magnets with Dzyaloshinskii-Moriya interaction. Recently $\beta$-Mn structure-type Co-Zn-Mn…
Bi-based cuprate superconductors are important materials for both fundamental research and applications. As in other cuprates, the superconducting phase in the Bi compounds lies close to an antiferromagnetic phase. Our density functional…
Pressure dependence of the electronic and crystal structures of K$_{x}$Fe$_{2-y}$Se$_{2}$, which has pressure-induced two superconducting domes of SC I and SC II, was investigated by x-ray emission spectroscopy and diffraction. X-ray…