Center for Computational Materials Science, Vienna University of Technology, Gußhausstraße 25/134, A-1040 Vienna, Austria.
J Phys Condens Matter. 2013 May 8;25(18):186002. doi: 10.1088/0953-8984/25/18/186002. Epub 2013 Apr 16.
We use the model of covalent magnetism and its application to magnetic insulators applied to the case of insulating carbon doped BaTiO3. Since the usual Stoner mechanism is not applicable we study the possibility of the formation of magnetic order based on a mechanism favoring singly occupied orbitals. On the basis of our model parameters we formulate a criterion similar to the Stoner criterion but also valid for insulators. We describe the model of covalent magnetism using a molecular orbital picture and determine the occupation numbers for spin-up and spin-down states. Our model allows a simulation of the results of our ab initio calculations for E(ℳ) which are found to be in very good agreement.
我们使用共价磁性模型及其在绝缘碳掺杂 BaTiO3 情况下的应用。由于通常的 Stoner 机制不适用，我们研究了基于有利于单占据轨道的机制形成磁有序的可能性。基于我们的模型参数，我们制定了一个类似于 Stoner 准则的准则，但也适用于绝缘体。我们使用分子轨道图描述共价磁性模型，并确定自旋向上和自旋向下态的占据数。我们的模型允许模拟我们的 ab initio 计算结果 E(ℳ)，发现它们非常吻合。
