scholarly journals Experimental study, first-principles calculation and thermodynamic modelling of the Cr–Fe–Nb–Sn–Zr quinary system for application as cladding materials in nuclear reactors.

2021 ◽  
Vol 544 ◽  
pp. 152692
Author(s):  
Paul Lafaye ◽  
Caroline Toffolon-Masclet ◽  
Jean-Claude Crivello ◽  
Jean-Marc Joubert
Keyword(s):  
Experimental Study ◽  
First Principles ◽  
Nuclear Reactors ◽  
Thermodynamic Modelling ◽  
First Principles Calculation ◽  
Quinary System

scholarly journals Gapless band structure of PbPdO2: A combined first principles calculation and experimental study

2011 ◽  
Vol 99 (1) ◽  
pp. 012103 ◽  
Author(s):  
S. W. Chen ◽  
S. C. Huang ◽  
G. Y. Guo ◽  
J. M. Lee ◽  
S. Chiang ◽  
...  
Keyword(s):  
Experimental Study ◽  
Band Structure ◽  
First Principles ◽  
First Principles Calculation

scholarly journals First-principles calculation and experimental study of Si-doped β-Ga2O3

2011 ◽  
Vol 60 (3) ◽  
pp. 037103
Author(s):  
Zhang Yi-Jun ◽  
Yan Jin-Liang ◽  
Zhao Gang ◽  
Xie Wan-Feng
Keyword(s):  
Experimental Study ◽  
First Principles ◽  
First Principles Calculation ◽  
Si Doped

THE STRUCTURE, MAGNETISM AND CONDUCTIVITY OF Li3V2(PO4)3: A THEORETICAL AND EXPERIMENTAL STUDY

2013 ◽  
Vol 27 (27) ◽  
pp. 1350199 ◽  
Author(s):  
ZHI-PING LIN ◽  
YU-JUN ZHAO ◽  
YAN-MING ZHAO
Keyword(s):  
Phase Transition ◽  
Experimental Study ◽  
First Principles ◽  
Magnetic Measurement ◽  
Structural Phase ◽  
Weak Ferromagnetism ◽  
First Principles Calculation ◽  
Experimental Investigations ◽  
Curie Constant ◽  
Theoretical Results

In this paper, we present a combination of first-principles and experimental investigations on the structural, magnetic and electronic properties of monoclinic Li 3 V 2( PO 4)3. The change of dielectric constant indicates that the structural phase transition appear around the temperature 120°C. The first-principles calculation and magnetic measurement display that Li 3 V 2( PO 4)3 is a compound with weak ferromagnetism, with Curie constant of C = 0.004 and Curie temperature of 140 K. The experimental and theoretical results demonstrated that the Li 3 V 2( PO 4)3 is a typical semiconductor.

First-principles calculation and experimental study of oxygen diffusion in uranium dioxide

2011 ◽  
Vol 83 (3) ◽  
Author(s):  
Boris Dorado ◽  
Philippe Garcia ◽  
Gaëlle Carlot ◽  
Carine Davoisne ◽  
Mathieu Fraczkiewicz ◽  
...  
Keyword(s):  
Experimental Study ◽  
Uranium Dioxide ◽  
First Principles ◽  
Oxygen Diffusion ◽  
First Principles Calculation
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