| Calculation of Structural and Electronic Properties of CaB2 in The Orthorhombic Phase |
| کد مقاله : 1225-PHYCHEM23 |
| نویسندگان |
|
اکرم اسکندری * گروه آموزشی فیزیک، دانشکده فیزیک، دانشگاه شهید چمران، شهر اهواز |
| چکیده مقاله |
| In this paper, the structural and electronic properties of calcium diboride in the orthorhombic phase are calculated and investigated. The calculations are performed using density functional theory and with quasi-potential method and generalized slope approximation by Espresso quantum computational code. The results of the band structure indicate the metallic property of calcium diboride, and the results due to the density of states show that the P2 orbitals of boron atoms in the capacitance band and the d3 orbitals of calcium atoms in the conduction band have the highest participation. |
| کلیدواژه ها |
| structural features; quantum Espresso; calcium diboride |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |