相关论文: Structural instability of the ground state of the …
Electron charging play key roles in physiochemical processes, whose intrinsic stabilization in single molecules is desirable for tailoring molecular functionality and developing molecular devices, but remains elusive on surfaces. Here, we…
The electronic structure of UPd_2Al_3 is described using the self-interaction corrected local-spin-density approximation to density functional theory. The groundstate is found to be characterized by the coexistence of localized (f^2) and…
UNi4B exhibits unusual properties and, in particular, a unique antiferromagnetic arrangement involving only 2/3 of the U sites. Based on the low temperature behavior of this compound, we propose that the remaining 1/3 U sites are…
Charge density waves in the Hubbard chain are studied by means of finite-temperature Quantum Monte Carlo simulations and Lanczos diagonalizations for the ground state. We present results both for the charge susceptibilities and for the…
Kondo hybridization in partially filled f-electron systems conveys significant amount of electronic states sharply near the Fermi energy leading to various instabilities from superconductivity to exotic electronic orders. UGe2 is a 5f heavy…
We have investigated the electronic structure of ordered and disordered Sr$_2$FeMoO$_6$ using {\it ab-initio} band structure methods. The effect of disorder was simulated within super-cell calculations to realize several configurations with…
We investigate a two-dimensional electron model with Rashba spin-orbit interaction where the coupling constant $g=g(n)$ depends on the electronic density. It is shown that this dependence may drive the system unstable towards a long-wave…
A caged compound CeOs2Al10, crystallizing in the orthorhombic YbFe2Al10-type structure, undergoes a mysterious phase transition at T_0=29 K. We report the results of electron diffraction, magnetization, and magnetoresistance for single…
Competing ferroelectric and charge density wave phases have been proposed to be present in the electron-phonon coupled LaO$_{1-x}$F$_{x}$BiS$_{2}$ superconductor. The lattice instability arises from unstable phonon modes that can break the…
In this article, we give some conditions on the structure of an unstable module, which are satisfied whenever this module is the reduced cohomology of a space or a spectrum. First, we study the structure of the sub-modules of…
The spiral magnetic structure and underlying spin lattice of BiMnFe2O6 are investigated by low-temperature neutron powder diffraction and density functional theory band structure calculations. In spite of the random distribution of the Mn3+…
Through ${in~situ}$ photoemission spectroscopy, we investigated the change in the electronic and crystal structures of dimensionality-controlled VO$_2$ films coherently grown on TiO$_2$(001) substrates. In the nanostructured films, the…
Various MSr2YCu2Oz (M1212 with M = Fe, Co, Al and Ga) compounds have been synthesized through a solid state reaction route. All these compounds are derived from the basic CuBa2YCu2O7 structure. Rietveld structural refinement of the…
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…
We calculate the structural, electronic, and magnetic properties of MnO from first principles, using the full-potential linearized augmented planewave method, with both local-density and generalized-gradient approximations to exchange and…
The question of stability against diffusional mixing at the prototypical LaAlO3/SrTiO3(001) interface is explored using a multi-faceted experimental and theoretical approach. We combine analytical methods with a range of sensitivities to…
Interplay of Fermi surface topology and electron correlation is the quintessential ingredient underlying spontaneous symmetry breaking in itinerant electronic systems. In one-dimensional (1D) systems at half-filling, the inherent Fermi…
The magnetic properties of (Ca,Sr)RuO_3 and Sr_2YRuO_6 are studied within the context of band structure based Stoner theory. LSDA calculations without recourse to strong correlation effects yield the correct magnetic behavior and order in…
We report the systematic synthesis, crystal structure, magnetization, and powder neutron diffraction of single crystalline and polycrystalline CaCo$_2$TeO$_6$ samples. CaCo$_2$TeO$_6$ crystallizes in an orthorhombic structure with $Pnma$…
A class of Fe-Mn-Si-based alloys exhibits a reversible martensitic transformation between the $\gamma$ phase with a face-centered cubic~(fcc) structure and an $\epsilon$ phase with a hexagonal close-packed (hcp) structure. During the…