Under high pressure, the long believed single-phase material CaB6 was latterly discovered to have a new phase tI56. Based on the density-functional theory, the pressure effects on the structural and elastic properties of CaB6 are obtained. The calculated bulk, shear, and Young's moduli of the recently synthesized high pressure phase tI56-CaB6 are larger than those of the low pressure phase. Moreover, the high pressure phase of CaB6 has ductile behaviors, and its ductility increases with the increase of pressure. On the contrary, the calculated results indicate that the low pressure phase of CaB6 is brittle. The calculated Debye temperature indicates that the thermal conductivity of CaB6 is not very good. Furthermore, based on the Christoffel equation, the slowness surface of the acoustic waves is obtained.
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机译:Binuclear copper(II) complexes with N4O3 coordinating heptadentate ligand: Synthesis, structure, magnetic properties, density-functional theory study, and catecholase activity
机译:利用扫描穿隧显微镜探讨在硒化铟上未氧化表面和氧化表面之介面接合处的电子特性 =Scanning Tunneling Microscope study of InSe Surface Electronic Properties at the Fresh/Oxided Interface Junction