Ab initio calculations of electronic structure, chemical bonding and magnetic properties of Sn1-xCrxO2-y (0.0 <= x <= 0.25; y=0.0625)

作者：Zainullina V M^*

来源：Physica B: Condensed Matter , 2008, 403(21-22): 4020-4026.

DOI：10.1016/j.physb.2008.07.043

• Ab initio methods
• Doped tin dioxide
• Electronic structure
• Magnetic properties

The electronic structures and magnetic moments on chromium atoms in rutile-type crystals Sn1-xCrxO2-y 0 <= x <= 0.25 were calculated using the linear muffin-tin orbital method in the spin-polarized approximation. The distributions of the electron density and the electron localization function along some bonds in these compounds were obtained. On the basis of the calculation results, the influence of composition of the Sn1-xCrxO2-y on the electronic spectrum, chemical bonding and magnetic moment values was analyzed.

• 出版日期2008-11-30