Related papers: Cation- and vacancy-ordering in Li_xCoO_2
Chemical substitution, combined with strain, allows the charge-transfer energy in hole-doped cuprates to be broadly tuned. We theoretically characterize the structural and electronic properties of the family of compounds $R_2$CuO$_2$S$_2$,…
We present a detailed analysis of light scattering experiments performed on the quarter-filled spin ladder compound $\alpha^\prime$-NaV$_{2}$O$_{5}$ for the temperature range 5 K$\le$T$\le$300 K. This system undergoes a phase transition…
Comparison is made of the electronic structure of the little-studied layered transition metal oxide LiNbO$_2$ with that of Na$_x$CoO$_2$, which has attracted tremendous interest since superconductivity was discovered in its hydrate.…
We present a first-principles investigation of ferroelectricity in layered perovskite oxide La2Ti2O7 (LTO), one of the compounds with highest Curie temperature known (1770 K). Our calculations reveal that LTO's ferroelectric transition…
We investigate the nature of the electronic ground state and electron-lattice couplings for doped chains of CuO_4 plaquettes or CuO_6 octahedra. The undoped configuration implies here Cu 3d^9 and O 2p^6 formal valence states. The results of…
The key factors governing the single-phase or multi-phase structural change behaviors during the intercalation/deintercalation of guest ions have not been well studied and understood yet. Through systematic studies of orthorhombic…
Charge ordering accompanied by lattice distortion in quasi-two dimensional organic conductors \theta-(ET)2X (ET=BEDT-TTF) is studied by using an extended Hubbard model with Peierls-type electron-lattice couplings within the Hartree-Fock…
Cobalt is used in Li-ion batteries, but it is expensive and could be replaced by nickel to deliver better performance at a lower cost. With this motivation, we discuss how the character of redox orbitals of LiNiO$_2$ can be ascertained…
Two correlated superconducting phases are identified in layered superconductor BaTi2(Sb1-xBix)2O (x=0.16), with the superconducting transition temperatures of TC = 6 K (the high TC phase) and 3.4 K (the low TC Phase), respectively. The 6 K…
Oxygen vacancies are introduced in the RuO2 and possibly CuO2 planes of RuSr2GdCu2O8 by annealing in vacuum above 600 K. The diffusive jumps of the O vacancies are accompanied by a reorientation of the local distortion, and are probed by…
The possibility of charge order is theoretically examined for the Kondo lattice model in two dimensions, which does not include bare repulsive interactions. Using two complementary numerical methods, we find that charge order appears at…
We present a detailed study of the low temperature and high magnetic field phases in the chemical substitution series URu$_2$Si$_{2-x}$P$_x$ using electrical transport and magnetization in pulsed magnetic fields up to 65T. Within the hidden…
The phase stabilities and ordering tendencies in the quaternary full-Heusler alloys NiCoMnAl and NiCoMnGa have been investigated by in-situ neutron diffraction, calorimetry and magnetization measurements. NiCoMnGa was found to adopt the…
Phase diagram of Na$_x$CoO$_2$ (x $\gtrsim$ 0.71) has been reinvestigated using electrochemically fine tuned single crystals. Both phase separation and staging phenomena as a result of sodium multi-vacancy cluster ordering have been found.…
We study the $^{11}\mathrm{Li}$ and $^{22}\mathrm{C}$ nuclei at leading order (LO) in halo effective field theory (Halo EFT). Using the value of the $^{22}\mathrm{C}$ rms matter radius deduced in Ref. [1] as an input in a LO calculation, we…
The flurry of theoretical and experimental studies following the report of room-temperature superconductivity at ambient pressure in Cu-substituted lead apatite Cu$_x$Pb$_{10-x}$(PO$_4$)$_6$O (`LK99') have explored whether and how this…
The first-order transition at $T_{\rm 0} = 270$ K for the platinum-based SrPt$_2$Sb$_2$ superconductor was investigated using X-ray diffraction and magnetic susceptibility measurements. When polycrystalline SrPt$_2$Sb$_2$ was cooled down…
We report 59Co nuclear quadrupole resonance (NQR) studies of bilayer water intercalated sodium cobalt oxides NaxCoO2.yH2O (BLH) with the superconducting transition temperatures, 2 K < T_c <= 4.6 K, as well as a magnetic BLH sample without…
Extensive X-ray and neutron scattering experiments and additional transmission electron microscopy results reveal the partial decomposition of Nd2-xCexCuO4 (NCCO) in a low-oxygen-fugacity environment such as that typically realized during…
Compelling efforts to improve the critical temperature ($T_{c}$) of superconductors have been made through high-pressure application. Understanding the underlying mechanism behind such improvements is critically important, however, much…