Exchange integrals and magnetization distribution in BaCu2X2O7 (X=Ge,Si)

Abstract

Estimating the intrachain and interchain exchange constants in BaCu2X2O7 (X=Ge,Si) by means of density-functional calculations within the local spin-density approximation (LSDA) we find the Ge compound to be a more ideal realization of a one-dimensional spin chain with Dzyaloshinskii-Moriya interaction than its Si counterpart. Both compounds have a comparable magnitude of interchain couplings in the range of 5-10 K, but the nearest neighbor intrachain exchange of the Ge compound is nearly twice as large as for the Si one. Using the LSDA+U method we predict the detailed magnetization density distribution and especially remarkable magnetic moments at the oxygen sites.

References in corpus (13)

• Dynamics of coupled quantum spin chains
• Neel Temperature of Quasi-Low-Dimensional Heisenberg Antiferromagnets
• Electron Spin Resonance in S=1/2 antiferromagnetic chains
• Electronic structure and magnetic properties of the linear chain cuprates Sr_2CuO_3 and Ca_2CuO_3
• Two-stage spin-flop transitions in S = 1/2 antiferromagnetic spin chain BaCu_2Si_2O_7
• Weak ferromagnetism of quasi-one-dimensional S=1/2 antiferromagnet BaCu${}_2$Ge${}_2$O${}_7$
• Magnetic order and spin-waves in the quasi-1D S=1/2 antiferromagnet $\mathbf{BaC}{\mathbf{u}}_2\mathbf{S}{\mathbf{i}}_2{\mathbf{O}}_7$
• Calculation of Neel temperature for S=1/2 quasi-one-dimensional Heisenberg antiferromagnets
• Oxygen Moment Formation and Canting in Li2CuO2
• Structure of the exotic spin-flop states in BaCu2Si2O7
• Electron spin resonance in the $S$=1/2 quasi-one-dimensional antiferromagnet with Dzyaloshinskii-Moriya interaction BaCu$\_2$Ge$\_2$O$\_7$
• Magnetic anisotropy of BaCu2Si2O7: theory and antiferromagnetic resonance
• Magnetic phase diagram and structure of the magnetic phases in the quasi-one-dimensional antiferromagnet BaCu_2Si_2O_7: symmetry analysis

Cited by in corpus (4)

• Large quantum fluctuations in the strongly coupled spin-1/2 chains of green dioptase: a hidden message from birds and trees
• Impact of strong disorder on the static magnetic properties of the spin-chain compound BaCu2SiGeO7
• Frustrated antiferromagnetic spin chains of edge-sharing tetrahedra in volcanic minerals K3Cu3(Fe0.82Al0.18)O2(SO4)4 and K4Cu4O2(SO4)4MeCl
• Magnetic Properties of the low dimensional BaM${}_2$Si${}_2$O${}_7$(M= Cu, Co, Mn) system