First-Principle Study of Structural, Elastic Anisotropic, and Thermodynamic Properties of P4̅m2-BC7

Quan Zhang a, Qun Weib, Haiyan Yan b, Zixia Zhang a, Qingyang Fan a, Xiaofei Jia d, Junqin Zhang a and Dongyun Zhang e aSchool of Microelectronics, Xidian University, Xi'an 710071, PR China bSchool of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071, PR China cCollege of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, PR China d Department of Electronic and Information Engineering, Ankang University, Ankang 725000, PR China eNational Supercomputing Center in Shenzhen, Shenzhen 518055, PR China

Received: November 24, 2014; In final form: January 2016

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The structural, elastic anisotropy and thermodynamic properties of the P4̅m2-BC7 are investigated using first-principles density functional calculations and the quasi-harmonic Debye model. The obtained structural parameters and elastic modulus are in consistency with the available theoretical data. Elastic constants calculations show that P4̅m2-BC7 is elastic anisotropic. The bulk modulus as well as other thermodynamic quantities of P4̅m2-BC7 (including the Grüneisen constant, heat capacity and thermal expansion) on temperatures and pressures have also been obtained.

DOI: 10.12693/APhysPolA.129.329 PACS numbers: 71.15.Mb, 65.40.De, 62.20.de