Redox properties of CeO2–MO2 (M=Ti, Zr, Hf, or Th) solid solutions from first principles calculations

2007 ◽  
Vol 90 (3) ◽  
pp. 031909 ◽  
Author(s):  
D. A. Andersson ◽  
S. I. Simak ◽  
N. V. Skorodumova ◽  
I. A. Abrikosov ◽  
B. Johansson
Keyword(s):  
Solid Solutions ◽  
First Principles ◽  
Redox Properties ◽  
First Principles Calculations

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

Formation of solid solutions of gallium in Fe–Cr and Fe–Co alloys: Mössbauer studies and first-principles calculations

2014 ◽  
Vol 614 ◽  
pp. 297-304 ◽  
Author(s):  
V.V. Serikov ◽  
N.M. Kleinerman ◽  
A.V. Vershinin ◽  
N.V. Mushnikov ◽  
A.V. Protasov ◽  
...  
Keyword(s):  
Solid Solutions ◽  
First Principles ◽  
First Principles Calculations ◽  
Mössbauer Studies ◽  
Co Alloys

Parameterization of dilute Ising model for iron-containing lanthanum gallate and aluminate solid solutions based on first-principles calculations

2020 ◽  
Vol 348 ◽  
pp. 115283
Author(s):  
Robert A. Evarestov ◽  
Andrei V. Bandura ◽  
Mariia D. Sapova ◽  
Dmitry A. Korolev ◽  
Natalia V. Chezhina
Keyword(s):  
Ising Model ◽  
Solid Solutions ◽  
First Principles ◽  
Lanthanum Gallate ◽  
First Principles Calculations ◽  
Dilute Ising Model

scholarly journals Ab initio study of optical and bulk properties of cesium lead halide perovskite solid solutions

2019 ◽  
Vol 33 (31) ◽  
pp. 1950386
Author(s):  
Vladimir Saleev ◽  
Alexandra Shipilova
Keyword(s):  
Solid Solutions ◽  
First Principles ◽  
Disordered Systems ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Bulk Properties ◽  
The Density Functional Theory ◽  
Halide Perovskite ◽  
Lead Halide

The first-principles calculations of band gaps and bulk moduli of cesium lead halide perovskite solid solutions, [Formula: see text] and [Formula: see text], are performed at the level of general gradient approximation of the density functional theory. We use supercell approach for computational modeling of disordered systems, which gives a description of the properties of the structure baasing on the average over a set of multiple configurations, namely distributions of different species over a given set of atomic positions. The calculations were performed with the CRYSTAL14 program package. The dependence of the band gap and bulk modulus on the content [Formula: see text] are investigated over the whole range [Formula: see text].

Anisotropic optical properties of Cu2ZnSn(SxSe1-x)4 solid solutions: First-principles calculations with TB-mBJ+U

Optik ◽  
2021 ◽  
pp. 167490
Author(s):  
Mohamed Issam ZIANE ◽  
Hamza BENNACER ◽  
Mohammed MOSTEFAOUI ◽  
Meftah TABLAOUI ◽  
Moufdi HADJAB ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solid Solutions ◽  
First Principles ◽  
First Principles Calculations
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