First principles band structure calculations for rare earth-transition metal compounds: magnetization, hyperfine parameters and magnetocrystalline anistropy

1991 ◽  
Vol 99 (1-3) ◽  
pp. 55-70 ◽  
Author(s):  
R. Coehoorn
Keyword(s):  
Rare Earth ◽  
Transition Metal ◽  
Band Structure ◽  
First Principles ◽  
Transition Metal Compounds ◽  
Hyperfine Parameters ◽  
Metal Compounds ◽  
Band Structure Calculations ◽  
Structure Calculations

LMTO Band Structure Calculations of ThCr2Si2-Type Transition Metal Compounds

1997 ◽  
Vol 130 (2) ◽  
pp. 254-265 ◽  
Author(s):  
Dirk Johrendt ◽  
Claudia Felser ◽  
Ove Jepsen ◽  
Ole Krogh Andersen ◽  
Albrecht Mewis ◽  
...  
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Transition Metal Compounds ◽  
Metal Compounds ◽  
Type Transition ◽  
Band Structure Calculations ◽  
Structure Calculations

PHASE DIAGRAMS AND BAND STRUCTURE OF TRANSITION METAL COMPOUNDS

1993 ◽  
Vol 07 (01n03) ◽  
pp. 280-285
Author(s):  
GÖRAN GRIMVALL ◽  
JAN HÄGLUND ◽  
ARMANDO FERNÁNDEZ GUILLERMET
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Phase Diagrams ◽  
Gibbs Energy Function ◽  
Vibrational Entropy ◽  
Metal Compounds ◽  
Band Structure Calculations ◽  
Metal Diborides ◽  
Transition Metal Diborides ◽  
Structure Calculations

Phase diagrams and phase stabilities have in the past been dealt with using different approaches. In the Calphad method one seeks a description of the Gibbs energy function G(T) which is accurate enough to be used in calculations of phase diagrams for complex alloys. Ab initio electron band structure calculations, on the other hand, have been used to predict the cohesive properties of solids but such calculations are usually restricted to 0 K. We have combined these methods to get a better understanding of the phase stabilities. In particular we have critically analysed available thermodynamic information and used that together with band structure calculations to systematically discuss trends in the cohesive energy at 0 K and in the vibrational entropy. We have considered transition-metal carbides and nitrides, both in the NaCl and in more complex structures, and also transition-metal diborides.

The free-powder magnetization of ferrimagnetic rare-earth-transition-metal compounds

1993 ◽  
Vol 123 (1-2) ◽  
pp. 74-86 ◽  
Author(s):  
Z.G. Zhao ◽  
X. Li ◽  
J.H.V.J. Brabers ◽  
P.F. de Châtel ◽  
F.R. de Boer ◽  
...  
Keyword(s):  
Rare Earth ◽  
Transition Metal ◽  
Transition Metal Compounds ◽  
Metal Compounds

ChemInform Abstract: The Magnetic Behavior of Rare-Earth-Transition Metal Compounds

ChemInform ◽  
2010 ◽  
Vol 23 (34) ◽  
pp. no-no
Author(s):  
N. H. DUC ◽  
T. D. HIEN ◽  
P. E. BROMMER ◽  
J. J. M. FRANSE
Keyword(s):  
Rare Earth ◽  
Transition Metal ◽  
Magnetic Behavior ◽  
Transition Metal Compounds ◽  
Metal Compounds
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