Calculations of the electronic structure of 3d transition metal dimers with projector augmented plane wave method

2003 ◽  
Vol 119 (12) ◽  
pp. 5955-5964 ◽  
Author(s):  
M. Valiev ◽  
E. J. Bylaska ◽  
J. H. Weare
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Plane Wave ◽  
Wave Method ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method

scholarly journals Newly discovered Topological Insulator Sr3SnO for Spintronics, Optical and Electronic properties

2018 ◽  
Vol 14 (1) ◽  
pp. 5237-5247
Author(s):  
N. Amrane ◽  
Rasha W. Adnan Moh'd ◽  
Juwayni Lucman ◽  
Faris Mahmoud Safieh ◽  
Maamar Benkraouda
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Plane Wave ◽  
Total Energy ◽  
Energy Calculation ◽  
Full Potential ◽  
Wave Method ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method

A theoretical study of the electronic and optical properties of dilute magnetic semiconductor Sr3SnO is presented, using the full potential linearized augmented plane wave method. The Perdew Burke Ernzerhof (GGA08) (generalized gradient approximation) is used for the total energy calculations, while the Modified Becke–Johnson (MBJ) is used for electronic structure calculations since this functional was designed to reproduce as well as possible the exact exchange correlation potential rather than the total energy, and as a result gives significantly improved results such as band gap and electronic structure. In this study, we have investigated the optical properties by means of first-principles density-functional total-energy calculation using the all-electron full potential linear augmented plane-wave method (FPLAPW).

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