Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions

2017 ◽  
Vol 1104 ◽  
pp. 56-60 ◽  
Author(s):  
A. Gopejenko ◽  
S. Piskunov ◽  
Yu F. Zhukovskii
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Solid Solutions

‘AB INITIO’ CALCULATIONS OF ELECTRONIC PROPERTIES OF METALLIC SOLID SOLUTIONS

1995 ◽  
pp. 191-237
Author(s):  
E. BRUNO ◽  
P. DONATO ◽  
G. FLORIO ◽  
B. GINATEMPO ◽  
E. S. GIULIANO
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Solid Solutions

scholarly journals Ab initio assessment of Bi1−xRExCuOS (RE = La, Gd, Y, Lu) solid solutions as a semiconductor for photochemical water splitting

2017 ◽  
Vol 19 (19) ◽  
pp. 12321-12330 ◽  
Author(s):  
Sheikha Lardhi ◽  
Antton Curutchet ◽  
Luigi Cavallo ◽  
Moussab Harb ◽  
Tangui Le Bahers
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Water Splitting ◽  
Solid Solutions

The electronic properties of Bi1−xRExCuOS (RE = La, Gd, Y and Lu) were computed by hybrid DFT to design new semiconductors for water splitting.

Direct Laser Cooling Schemes for the Triatomic SOH and SeOH Molecules Based on Ab Initio Electronic Properties

2020 ◽  
Author(s):  
Li Liu ◽  
Chuan-Lu Yang ◽  
Zhaopeng Sun ◽  
Meishan Wang ◽  
Xiano-Guang Ma
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Electronic Properties ◽  
Laser Cooling ◽  
Promising Method ◽  
Optical Scheme ◽  
Electronic And Optical Properties ◽  
Cold Molecules ◽  
Direct Laser

The direct laser cooling is a very promising method to obtain cold molecules for various applications. However, a molecule with satisfactory electronic and optical properties for the optical scheme is...

scholarly journals Conductivity mechanisms and influence of the Cu/Zn disorder on electronic properties of the powder Cu2ZnSn(S1-xSex)4 solid solutions

2021 ◽  
Author(s):  
Maxim Guc ◽  
Galina Gurieva ◽  
Elena Hajdeu-Chicarosh ◽  
Susan Schorr ◽  
Konstantin G. Lisunov ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Solid Solutions
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