Ab-initio calculation and B-1 to B-2 structural phase transformation in CdO at high pressure

作者：Srivastava Vipul; Sanyal Sankar P^*; Rajagopalan M

来源：Indian Journal of Pure & Applied Physics, 2007, 45(1): 75-78.

• ab-initio calculation
• structural phase transformation
• CdO
• high pressure
• band structure

The electronic and structural properties of CdO at high pressure have been Studied by using the self-consistenti, tight biuding linear muffin tin orbital method. The relative stabilities of CdO at high pressure in the rock salt and CsCl structures have been examined. The rock-salt structure is found to be the ground State structure of CdO. The phase transition from NaCl (B-1)- to CsCl (B-2)-type structure for CdO is found to occur at 81.7 GPa, which is close to experimental value 90.6 GPa. Calculated lattice parameter and bulk Modulus ill both the phases are ill good agreement with experimental results. The calculated baud structure shows a small overlap between the conduction and valence bands with a direct baud-gap of similar to 1.37 eV. A broadening Of the Upper Cd-4d and O-2p bands with some intermixing between them is observed ill total DOS histogram of CdO.

• 出版日期2007-1