Related papers: Incoherent Bi off-centering in Bi2Ti2O7 and Bi2Ru2…

We study the electronic surface states of the semiconducting alloy BiSb. Using a phenomenological tight binding model we show that the Fermi surface of the 111 surface states encloses an odd number of time reversal invariant momenta (TRIM)…

We report physical property characterization of Bi2-xMxRu2O7 pyrochlores, including magnetic suseptibility, resistivity, and Seebeck coefficients. The solid solution exists up to x=0.5 for (M=Cu,Ni,Co) and up to x=0.1 for (M=Fe,Mn). None of…

We present a detailed study on the behaviour of vortex cores in Bi_2Sr_2CaCu_2O_{8+\delta} using scanning tunneling spectroscopy. The very irregular distribution and shape of the vortex cores imply a strong pinning of the vortices by…

The in-plane resistivity and Hall coefficient have been measured for the single-layer compound Bi$_2$Sr$_2$CuO$_{6+\delta}$ for the whole range of doping states. The deviation of the Hall coefficient, $R_H$, from a high-temperature linear…

We have performed detailed first-principles calculations to determine the eigenvectors of the zone-center modes of hexagonal BaTiO3 and shown that the experimentally relevant low-energy modes (including the non-polar instability) can be…

This work reports the structural instability at T=0 K of the U2Mo compound in the structure C11b under the distortion related to the C66 elastic constant. The electronic properties of U2Mo such density of states (DOS), bands and Fermi…

We develop the realistic minimal electronic model for recently discovered BiS$_2$ superconductors including the spin-orbit coupling based on a first-principles band structure calculations. Due to strong spin-orbit coupling, characteristic…

Density functional methods have been used to study the crystal, electronic and magnetic structures of new ordered double perovskites A2NRuO6 (A2 = Ba2, BaLa; N = V, Cr, Fe). In the doped compounds, the A-site was replaced by 1:1 of Ba and…

We analyze how the coherence peaks observed in Scanning Tunneling Spectroscopy (STS) of cuprate high temperature superconductors are transferred from the cuprate layer to the oxide layers adjacent to the STS microscope tip. For this…

Dislocations in perovskite oxides have important impacts on their physical and chemical properties, which are determined by their unique atomic environments. In the present study, the structure of dislocations in a 10{\deg} low-angle grain…

The disadvantage of BaBiO$_3$ of not being a topological insulator despite having symmetry protected Dirac state is overcome by shifting the Fermi level (E$_F$) via fluorination. The DFT calculations reveal that the fluorination neither…

We argue for a recently observed puzzling multiferroic behavior in s=1/2 1D chain cuprate LiCu2O2 with edge-shared arrangement of CuO4 plaquettes and incommensurate spiral spin ordering can be consistently explained if one takes into…

Charge modulations are considered as a leading competitor of high-temperature superconductivity in the underdoped cuprates, and their relationship to Fermi surface reconstructions and to the pseudogap state is an important subject of…

Using the evolutionary algorithm USPEX and DFT+U calculations, we predicted a high-symmetry geometric structure of bare Ti8O12 cluster composed of 8 Ti atoms forming a cube, which O atoms are at midpoints of all of its edges, in excellent…

The crystal structures of the A2B2O7-x Niobium-based pyrochlores Y2(Nb0.86Y0.14)2O6.91, CaYNb2O7, and Y2NbTiO7 are reported, determined by powder neutron diffraction. These compounds represent the first observation of B-site displacements…

Hexagonal La$_2$Ni$_7$ and rhombohedral Y$_2$Ni$_7$ are weak itinerant antiferromagnet (wAFM) and ferromagnet (wFM), respectively. The crystal structure and magnetic properties of $A_2B_7$ intermetallic compounds ($A$ = La, Y, $B$ = Ni)…

Combined with magnetotransport measurements and first-principles calculations, we systematically investigated the effects of Bi incorporation on the electrical properties of the undoped InP1-xBix epilayers with 0<x<2.41%. The Hall-bar…

The electronic and magnetic properties of the cubic double perovskite Ba2NaOsO6 were examined by performing first-principles density functional theory calculations and analyzing spin-orbit coupled states of an Os7+ (d1) ion at an octahedral…

B site ordered $5d^2$ double perovskites ($\mathrm{A_2BB'O_6,\ B'}=5d^2)$ display a remarkable range of physical properties upon variation of the chosen B and $\mathrm{B'}$ site ions. This sensitivity to chemical substitution reflects the…

The discovery of high-Tc superconductivity around 80K in bilayer nickelate La3Ni2O7 under high pressure has expanded the family of high-Tc superconductors above the nitrogen boiling temperature. Recent studies have further shown that…