Exchange integrals and magnetization distribution in BaCu2X2O7 (X=Ge,Si)
type: Distribution
access URL: https://hal.science/hal-00084020
format: HTML
issued: 2026-05-10T12:25:23.639803
modified: 2026-05-10T12:25:23.612080

test_moissonnage_selune
type: Agent

Exchange integrals and magnetization distribution in BaCu2X2O7 (X=Ge,Si)
type: Dataset
contact point: Organization
  fn: CCSD
keyword: fplo
keyword: 7510pq-7115ap-7115mb-7120be
keyword: ab-initio
keyword: lsda
keyword: copper-oxyde
keyword: quantum-spin-chain
keyword: journal-articles
keyword: physcondcm-scephysics-physicscondensed-matter-cond-matstrongly-correlated-electrons-cond-
keyword: infoeu-reposemanticsarticle
landing page: 1098-0121
description: 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.
issued: 2026-05-10T12:25:23.628194
language: en
modified: 2026-05-10T12:25:23.628200