Half-metallic ferromagnetic semiconductors of V- and Cr-doped CdTe studied from first-principles pseudopotential calculations

2005 ◽  
Vol 366 (1-4) ◽  
pp. 62-66 ◽  
Author(s):  
K.L. Yao ◽  
G.Y. Gao ◽  
Z.L. Liu ◽  
L. Zhu ◽  
Y.L. Li
Keyword(s):  
First Principles ◽  
Ferromagnetic Semiconductors ◽  
Half Metallic ◽  
Pseudopotential Calculations

scholarly journals Ferromagnetic alloy for high-efficiency photovoltaic conversion in solar cells: first-principles insights when doping SnO2 rutile with coupled Eu–Gd

RSC Advances ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 7096-7106
Author(s):  
A. Fakhim Lamrani
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
High Efficiency ◽  
Material Design ◽  
Ferromagnetic Semiconductors ◽  
Ferromagnetic Alloy ◽  
Half Metallic ◽  
Photovoltaic Conversion

A material design of half-metallic ferromagnetic semiconductors based on (Eu, Gd)-doped SnO2 rutile is proposed for High-Efficiency Photovoltaic Conversion in solar cells.

Half-metallic ferromagnetic property of FeTiS2 based on first principles

2010 ◽  
Vol 405 (1) ◽  
pp. 277-280
Author(s):  
Yanrui Guo ◽  
Huiyu Yan ◽  
Guoying Gao ◽  
Qinggong Song
Keyword(s):  
First Principles ◽  
Ferromagnetic Property ◽  
Half Metallic

scholarly journals Doped semiconductors as half-metallic materials: Experiments and first-principles calculations ofCoTi1−xMxSb(M=Sc, V, Cr, Mn, Fe)

2008 ◽  
Vol 77 (4) ◽  
Author(s):  
Benjamin Balke ◽  
Gerhard H. Fecher ◽  
Andrei Gloskovskii ◽  
Joachim Barth ◽  
Kristian Kroth ◽  
...  
Keyword(s):  
First Principles ◽  
Metallic Materials ◽  
First Principles Calculations ◽  
Doped Semiconductors ◽  
Half Metallic

Crystal structure, compressibility and possible phase transitions in \boldvarepsilon-FeSi studied by first-principles pseudopotential calculations

1999 ◽  
Vol 55 (4) ◽  
pp. 484-493 ◽  
Author(s):  
Lidunka Vočadlo ◽  
Geoffrey D. Price ◽  
I. G. Wood
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
Stable Phase ◽  
Third Order ◽  
First Derivative ◽  
Pseudopotential Calculations ◽  
Cscl Type ◽  
Murnaghan Equation

An investigation of the relative stability of the FeSi structure and of some hypothetical polymorphs of FeSi has been made by first-principles pseudopotential calculations. It has been shown that the observed distortion from ideal sevenfold coordination is essential in stabilizing the FeSi structure relative to one of the CsCl type. Application of high pressure to FeSi is predicted to produce a structure having nearly perfect sevenfold coordination. However, it appears that FeSi having a CsCl-type structure will be the thermodynamically most stable phase for pressures greater than 13 GPa. Fitting of the calculated internal energy vs volume for the FeSi structure to a third-order Birch–Murnaghan equation of state led to values, at T = 0 K, for the bulk modulus, K 0, and for its first derivative with respect to pressure, K 0′, of 227 GPa and 3.9, respectively.

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