Solid Solutions Rb0.95NbxMo2–xO6.475–0.5x (x = 1.31–1.625) with Orthorhombic β-Pyrochlore Structure: Thermal Behavior and Electronic Structure of β-Pyrochlores Compounds Based on [Nb(Ta)/Mo] Octahedral Framework

2020 ◽  
Vol 59 (19) ◽  
pp. 14118-14133 ◽  
Author(s):  
Diana G. Fukina ◽  
Eugeny V. Suleimanov ◽  
Aleksey V. Boryakov ◽  
Sergei Yu. Zubkov ◽  
Dmitry A. Usanov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermal Behavior ◽  
Solid Solutions ◽  
Pyrochlore Structure

Electronic structure of diluted SrFe Ti1-O3-δ solid solutions

2019 ◽  
Vol 274 ◽  
pp. 259-264
Author(s):  
N. Chezhina ◽  
D. Korolev ◽  
R. Bubnova ◽  
Y. Biryukov ◽  
O. Glumov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid Solutions

ChemInform Abstract: X-Ray Spectra and Electronic Structure of Solid Solutions of Y2VMoO7 and SrV1-xMoxO3.

ChemInform ◽  
2010 ◽  
Vol 26 (3) ◽  
pp. no-no
Author(s):  
V. M. CHERKASHENKO ◽  
V. V. SHUMILOV ◽  
G. V. BAZUEV
Keyword(s):  
Electronic Structure ◽  
Solid Solutions ◽  
X Ray

ChemInform Abstract: Electronic Structure and Orientation of Dioxygen Species on the Surface of CoO-MgO Solid Solutions.

ChemInform ◽  
1988 ◽  
Vol 19 (24) ◽  
Author(s):  
Z. SOJKA ◽  
E. GIAMELLO ◽  
M. CHE ◽  
A. ZECCHINA ◽  
K. DYREK
Keyword(s):  
Electronic Structure ◽  
Solid Solutions

scholarly journals Theoretical study of the phase transitions and electronic structure of (Zr0.5, Mg0.5)N and (Hf0.5, Mg0.5)N

2020 ◽  
Vol 56 (1) ◽  
pp. 305-312
Author(s):  
M. A. Gharavi ◽  
R. Armiento ◽  
B. Alling ◽  
P. Eklund
Keyword(s):  
Electronic Structure ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Solid Solutions ◽  
Rock Salt ◽  
Density Functional ◽  
Configurational Entropy ◽  
Mean Field Approximation ◽  
Random Structure ◽  
High Seebeck Coefficient

Abstract Rock-salt scandium nitride has gained interest due to its thermoelectric properties including a relatively high Seebeck coefficient. This motivates research for other semiconductor materials that exhibit similar electronic structure features as ScN. Using density functional theory calculations, we have studied disordered solid solutions of (Zr0.5, Mg0.5)N and (Hf0.5, Mg0.5)N using the special quasi-random structure model. The results show that within a mean-field approximation for the configurational entropy, the order–disorder phase transformation between the monoclinic LiUN2 prototype structure and the rock-salt cubic random alloy of these mentioned solid solutions occur at 740 K and 1005 K for (Zr0.5, Mg0.5)N and (Hf0.5, Mg0.5)N, respectively. The density-of-states for the two ternary compounds is also calculated and predicts semiconducting behavior with band gaps of 0.75 eV for (Zr0.5, Mg0.5)N and 0.92 eV for (Hf0.5, Mg0.5)N. The thermoelectric properties of both compounds are also predicted. We find that in the range of a moderate change in the Fermi level, a high Seebeck coefficient value at room temperature can be achieved.

scholarly journals From Th-Rhabdophane to Monazite-Cheralite Solid Solutions: Thermal Behavior of Nd1–2xThxCaxPO4·nH2O (x = 0–0.15)

2019 ◽  
Vol 19 (5) ◽  
pp. 2794-2801 ◽  
Author(s):  
Danwen Qin ◽  
Adel Mesbah ◽  
Nicolas Clavier ◽  
Stéphanie Szenknect ◽  
Nicolas Dacheux
Keyword(s):  
Thermal Behavior ◽  
Solid Solutions

Electronic structure of the Ti1−xScxNiSn and Zr1−xScxNiSn solid solutions

2005 ◽  
Vol 396 (1-2) ◽  
pp. 64-68 ◽  
Author(s):  
L. Romaka ◽  
Yu. Stadnyk ◽  
A. Horyn ◽  
M.G. Shelyapina ◽  
V.S. Kasperovich ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid Solutions
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