Specific heat和CoO轨道矩的第一性原理计算
Specific heat and orbital moment of CoO from first-principles atomistic calculations
摘要：
我们首次计算了低能顺磁态和磁态的电子结构以及零温性质和热力学性质。我们一致地描述了CoO的磁性，与其绝缘基态一致。在T = 0K时，轨道矩为1.42 μ B，对总矩4.04 μ B的贡献为35.我们已经从这个低能量的电子结构计算的比热的温度依赖性与实验数据吻合得很好。在我们的方法中，CoO是独立于扭曲和磁序的绝缘体。
英文摘要：
We have for the first time calculated low-energy electronic structure both in paramagnetic and magnetic state as well as zero-temperature properties and thermodynamics. We consistently described magnetic properties of CoO in agreement with its insulating ground state. The orbital moment of 1.42 mu_B gives 35 contribution to the total moment of 4.04 mu_B at T =0 K. We have calculated from this low-energy electronic structure the temperature dependence of the specific heat being in nice agreement with experimental data. In our approach CoO is an insulator independently on distortions and the magnetic order.
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