Atomic ordering effects on (LaCrO3)n/(LaFeO3)n perovskite superlattices for solar absorption

2021 ◽  
Author(s):  
Adam M. Cordi
Keyword(s):  
Atomic Ordering ◽  
Solar Absorption ◽  
Ordering Effects

Experimental investigations of atomic ordering effects in the epitaxial GaxIn1-xP, coherently grown on GaAs (100) substrates

2017 ◽  
Vol 509 ◽  
pp. 1-9 ◽  
Author(s):  
P.V. Seredin ◽  
D.L. Goloshchapov ◽  
Yu.Yu. Khudyakov ◽  
A.S. Lenshin ◽  
A.N. Lukin ◽  
...  
Keyword(s):  
Experimental Investigations ◽  
Atomic Ordering ◽  
Ordering Effects

Site preference and atomic ordering in the ternary Rh5Ga2As: first-principles calculations

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Nilanjan Roy ◽  
Sucharita Giri ◽  
Harshit ◽  
Partha P. Jana
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Density Functional ◽  
Structure Type ◽  
Site Preference ◽  
X Ray Diffraction ◽  
Atomic Ordering ◽  
Functional Theory ◽  
The Stability ◽  
Bonding Characteristics

Abstract The site preference and atomic ordering of the ternary Rh5Ga2As have been investigated using first-principles density functional theory (DFT). An interesting atomic ordering of two neighboring elements Ga and As reported in the structure of Rh5Ga2As by X-ray diffraction data only is confirmed by first-principles total-energy calculations. The previously reported experimental model with Ga/As ordering is indeed the most stable in the structure of Rh5Ga2As. The calculation detected that there is an obvious trend concerning the influence of the heteroatomic Rh–Ga/As contacts on the calculated total energy. Interestingly, the orderly distribution of As and Ga that is found in the binary GaAs (Zinc-blende structure type), retained to ternary Rh5Ga2As. The density of states (DOS) and Crystal Orbital Hamiltonian Population (COHP) are calculated to enlighten the stability and bonding characteristics in the structure of Rh5Ga2As. The bonding analysis also confirms that Rh–Ga/As short contacts are the major driving force towards the overall stability of the compound.

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