Atomic and magnetic structures of (CuCl)LaNb2_2O7_7 and (CuBr)LaNb2_2O7_7: Density functional calculations

The atomic and magnetic structures of (Cu$X$)LaNb$_2$O$_7$ ($X$=Cl and Br) are investigated using the density-functional calculations. Among several dozens of examined structures, an orthorhombic distorted $2\times 2$ structure, in which the displacement pattern of $X$ halogens resembles the model conjectured previously based on the empirical information is identified as the most stable one. The displacements of $X$ halogens, together with those of Cu ions, result in the formation of $X$-Cu-$X$-Cu-$X$ zigzag chains in the two materials. The nearest-neighbor interaction within the zigzag chains are determined to be antiferromagnetic (AFM) for (CuCl)LaNb$_2$O$_7$ but ferromagnetic (FM) for (CuBr)LaNb$_2$O$_7$. On the other hand, the first two neighboring interactions between the Cu cations from adjacent chains are found to be AFM and FM respectively for both compounds. The magnitudes of all these in-plane exchange couplings in (CuBr)LaNb$_2$O$_7$ are evaluated to be about three times those in (CuCl)LaNb$_2$O$_7$. In addition, a sizable AFM inter-plane interaction is found between the Cu ions separated by two NbO$_6$ octahedra. The present study strongly suggests the necessity to go beyond the square $J_1-J_2$ model in order to correctly account for the magnetic property of (Cu$X)$LaNb$_2$O$_7$.Comment: 24 pages, 7 figure

Analytical Potential Energy Function for the Ground State X^{1} Sigma^+ of LaCl

The equilibrium geometry, harmonic frequency and dissociation energy of lanthanum monochloride have been calculated at B3LYP, MP2, QCISD(T) levels with energy-consistent relativistic effective core potentials. The possible electronic state and reasonable dissociation limit for the ground state are determined based on atomic and molecular reaction statics. Potential energy curve scans for the ground state X^{1} Sigma^+ have been carried out with B3LYP and QCISD(T) methods due to their better performance in bond energy calculations. We find the potential energy calculated with QCISD(T) method is about 0.5 eV larger than dissociation energy when the diatomic distance is as large as 0.8 nm. The problem that single-reference ab initio methods don't meet dissociation limit during calculations of lanthanide heavy-metal elements is analyzed. We propose the calculation scheme to derive analytical Murrell-Sorbie potential energy function and Dunham expansion at equilibrium position. Spectroscopic constants got by standard Dunham treatment are in good agreement with results of rotational analyses on spectroscopic experiments. The analytical function is of much realistic importance since it is possible to be applied to predict fine transitional structure and study reaction dynamic process.Comment: 10 pages, 1 figure, 3 table

Same-Sign Dilepton Excesses and Vector-like Quarks

Multiple analyses from ATLAS and CMS collaborations, including searches for ttH production, supersymmetric particles and vector-like quarks, observed excesses in the same-sign dilepton channel containing b-jets and missing transverse energy in the LHC Run 1 data. In the context of little Higgs theories with T parity, we explain these excesses using vector-like T-odd quarks decaying into a top quark, a W boson and the lightest T-odd particle (LTP). For heavy vector-like quarks, decay topologies containing the LTP have not been searched for at the LHC. The bounds on the masses of the T-odd quarks can be estimated in a simplified model approach by adapting the search limits for top/bottom squarks in supersymmetry. Assuming a realistic decay branching fraction, a benchmark with a 750 GeV T-odd b-prime quark is proposed. We also comment on the possibility to fit excesses in different analyses in a common framework.Comment: 1+17 pages and 11 figure