Thermochemical properties of rare-earth oxyhydrides from first principles phonon calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (12) ◽  
pp. 9822-9826 ◽  
Author(s):  
Xin Liu ◽  
Tor Svendsen Bjørheim ◽  
Reidar Haugsrud
Keyword(s):  
Rare Earth ◽  
First Principles ◽  
Thermochemical Properties ◽  
Decomposition Mechanisms ◽  
Synthesis Routes

We determine the thermochemistry of the series of rare-earth oxyhydrides to predict possible synthesis routes and decomposition mechanisms.

Magnetic structure and bonding of rare-earth diboride compounds R B2 : First-principles calculations

2012 ◽  
Vol 249 (7) ◽  
pp. 1470-1476 ◽  
Author(s):  
S. Kacimi ◽  
B. Bekkouche ◽  
A. Boukortt ◽  
F. Zazoua ◽  
M. Djermouni ◽  
...  
Keyword(s):  
Rare Earth ◽  
Magnetic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Structure And Bonding

scholarly journals First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca

2020 ◽  
Author(s):  
Julius Koettgen ◽  
Christopher Bartel ◽  
Jimmy-Xuan Shen ◽  
Kristin Persson ◽  
Gerbrand Ceder
Keyword(s):  
Rare Earth ◽  
Solid State ◽  
First Principles ◽  
Activation Barrier ◽  
Migration Path ◽  
First Principles Study ◽  
Trivalent Rare Earth

Calcium dodecahydro-closo-dodecaborate, CaB12H12, was calculated to have a percolating Ca migration path with low activation barrier (650 meV). The formation of Ca vacancies required for diffusion was calculated to be thermodynamically feasible by substitution of Ca with Al, Bi, or a number of trivalent rare-earth cations

scholarly journals Rare-earth-doped TiO2 rutile as a promising ferromagnetic alloy for visible light absorption in solar cells: first principle insights

RSC Advances ◽  
2020 ◽  
Vol 10 (58) ◽  
pp. 35505-35515
Author(s):  
A. Fakhim Lamrani
Keyword(s):  
Rare Earth ◽  
First Principles ◽  
Spherical Wave ◽  
Full Potential ◽  
Ferromagnetic Alloy ◽  
Optoelectronic System ◽  
System P ◽  
Tio2 Rutile ◽  
Rare Earth Doped ◽  
Potential Use

The electronic structure and magneto-optic properties of TiO2 (rutile) doped with rare-earth elements are explored using a first-principles all-electron full-potential augmented spherical-wave method, to examine their potential use as a spintronic and optoelectronic system.

A first-principles study of βF′ phase in magnesium-rare earth binary systems

2019 ◽  
Vol 170 ◽  
pp. 109126
Author(s):  
Y.X. Liu ◽  
H. Liu ◽  
Y.M. Zhu ◽  
N.C. Wilson ◽  
J.F. Nie
Keyword(s):  
Rare Earth ◽  
First Principles ◽  
Binary Systems ◽  
First Principles Study
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