On the Magnetic Insulating States, Spin Frustration, and Dominant Spin Exchange of the Ordered Double-Perovskites Sr2CuOsO6and Sr2NiOsO6: Density Functional Analysis

2011 ◽  
Vol 50 (9) ◽  
pp. 4142-4148 ◽  
Author(s):  
Chuan Tian ◽  
Arief C. Wibowo ◽  
Hans-Conrad zur Loye ◽  
Myung-Hwan Whangbo
Keyword(s):  
Functional Analysis ◽  
Density Functional ◽  
Spin Exchange ◽  
Double Perovskites ◽  
Spin Frustration

Density-functional analysis of spin exchange and ferroelectric polarization inAgCrO2

2009 ◽  
Vol 80 (10) ◽  
Author(s):  
E. J. Kan ◽  
H. J. Xiang ◽  
Y. Zhang ◽  
C. Lee ◽  
M.-H. Whangbo
Keyword(s):  
Functional Analysis ◽  
Density Functional ◽  
Spin Exchange ◽  
Ferroelectric Polarization

scholarly journals Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Muhammad Faizan ◽  
K. C. Bhamu ◽  
Ghulam Murtaza ◽  
Xin He ◽  
Neeraj Kulhari ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Dielectric Constants ◽  
Maximum Efficiency ◽  
Exchange Potential ◽  
Double Perovskites ◽  
Electronic And Optical Properties

AbstractThe highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9–1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.

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