绝缘晶体热导率理论计算简单模型(英文)

本论文给出了一个计算绝缘晶体的热导率的简单计算公式,该公式的准确性已经在大多数的绝缘晶体材料热导率计算结果上得到证明,该计算公式与Slack和Berman提出的公式在本质上是一样的。然而,在Slack和Berman提出的公式中的一些参数,例如德拜温度等,很难直接得到。本文中我们不仅进一步简化了计算热导率的计算公式,公式中涉及的参数都可以利用一些简单的方法得到,同时又具有很高的准确性。本文的工作进一步证明了Peierls的导热理论。     

First Principles Study on Electronic Structures of Mn^2＋：CdMoO4 Crystals

Electronic structures of the Mn^2＋ ：CdMoO4 crystal axe studied within the framework of the fully relativistic self-consistent Dirac Slater theory, using a numerically discrete variation （DV-Xα） method. The calculated results indicate that the 3d states of Mn have donor energy level in the forbidden band of CdMoO4 crystal. The O^2- transition energy of O 2p→Mn 3d is 3.12eV under excitation corresponding electronic transition being O^2-＋Mn^2＋→↑hvex=3.12 eV O^-- ＋Mn^＋→↑hvem O^2-＋Mn^2＋. It is predicted that the wavelength of emission should be located in the range of the 500-600nm. Thus the 500-600mm emission bands peaking at 550nm （2.25eV） of CdMoO4 crystal under excitation may be related to the Mn-like dopant ion in CdMoO4 crystal.