摘要
Pure CaB6single crystals are synthesized under high pressure (1 GPa) and temperature (1050°C). The temperature-dependenceof electric resistivity and Hall coefficient from 2 to 300 K shows that the CaB6single crystals are conductors withsemi-metallic behavior and electron carriers. Band structure calculations indicate that the conduction and valence bands meetat the X point at the Fermi level, which is consistent with the experimentally determined conducting behavior of CaB6singlecrystals. Calculations of state density suggest that the states at the Fermi level originate from the 2p orbital of the B atoms andthe 3d orbital of the Ca atom. Magnetization measurements show the paramagnetic nature of the CaB6. The micro-hardness ofCaB6is 24.39 GPa, and the Raman spectra of CaB6yield three sharp peaks at around 780.9, 1138.9, and 1282.1 cm 1for T2g,Eg, and A1g, respectively. The specific heat of the crystal is measured and found to be well described by the Debye and Einsteincombined model. The fitting results show Debye and Einstein temperatures are 1119 and 199 K, respectively.
Pure CaB6single crystals are synthesized under high pressure （1 GPa） and temperature （1050°C）. The temperature-dependenceof electric resistivity and Hall coefficient from 2 to 300 K shows that the CaB6single crystals are conductors withsemi-metallic behavior and electron carriers. Band structure calculations indicate that the conduction and valence bands meetat the X point at the Fermi level, which is consistent with the experimentally determined conducting behavior of CaB6singlecrystals. Calculations of state density suggest that the states at the Fermi level originate from the 2p orbital of the B atoms andthe 3d orbital of the Ca atom. Magnetization measurements show the paramagnetic nature of the CaB6. The micro-hardness ofCaB6is 24.39 GPa, and the Raman spectra of CaB6yield three sharp peaks at around 780.9, 1138.9, and 1282.1 cm 1for T2g,Eg, and A1g, respectively. The specific heat of the crystal is measured and found to be well described by the Debye and Einsteincombined model. The fitting results show Debye and Einstein temperatures are 1119 and 199 K, respectively.
基金
supported by the National Natural Science Foundation of China (Grant Nos. 51072174, 50772094 and 50821001)
the NBRPC(Grant No. 2011CB808205)
