Abstract
The recently reported room-temperature ferromagnetism in Cd1 − x Mnx GeP2 was investigated for x = 1.0, 0.5, and 0.25 by the local density first-principles full-potential linearized augmented plane wave (FLAPW) and DMOL3 methods within both local-density approximation (LDA) and generalized gradient approximation (GGA). We find that the total energy of the antiferromagnetic (AFM) state is lower than the corresponding ferromagnetic (FM) state for all x studied. The GGA gives a better description of magnetic properties than LDA mainly due to its better prediction of structure, particularly for high Mn concentrations. The total spin moment of Cd1 − x Mnx GeP2 is ∼5.0μB per Mn atom. The FM alignment between Mn and P increases the total energy of the Mn-Mn FM coupling and makes the AFM ordering preferable.
| Original language | English |
|---|---|
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 63 |
| Issue number | 20 |
| DOIs | |
| Publication status | Published - Apr 24 2001 |
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ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
Cite this
Magnetism of chalcopyrite semiconductors : Cd1 − x Mnx GeP2. / Zhao, Yu Jun; Geng, W. T.; Freeman, Arthur J; Oguchi, T.
In: Physical Review B - Condensed Matter and Materials Physics, Vol. 63, No. 20, 24.04.2001.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Magnetism of chalcopyrite semiconductors
T2 - Cd1 − x Mnx GeP2
AU - Zhao, Yu Jun
AU - Geng, W. T.
AU - Freeman, Arthur J
AU - Oguchi, T.
PY - 2001/4/24
Y1 - 2001/4/24
N2 - The recently reported room-temperature ferromagnetism in Cd1 − x Mnx GeP2 was investigated for x = 1.0, 0.5, and 0.25 by the local density first-principles full-potential linearized augmented plane wave (FLAPW) and DMOL3 methods within both local-density approximation (LDA) and generalized gradient approximation (GGA). We find that the total energy of the antiferromagnetic (AFM) state is lower than the corresponding ferromagnetic (FM) state for all x studied. The GGA gives a better description of magnetic properties than LDA mainly due to its better prediction of structure, particularly for high Mn concentrations. The total spin moment of Cd1 − x Mnx GeP2 is ∼5.0μB per Mn atom. The FM alignment between Mn and P increases the total energy of the Mn-Mn FM coupling and makes the AFM ordering preferable.
AB - The recently reported room-temperature ferromagnetism in Cd1 − x Mnx GeP2 was investigated for x = 1.0, 0.5, and 0.25 by the local density first-principles full-potential linearized augmented plane wave (FLAPW) and DMOL3 methods within both local-density approximation (LDA) and generalized gradient approximation (GGA). We find that the total energy of the antiferromagnetic (AFM) state is lower than the corresponding ferromagnetic (FM) state for all x studied. The GGA gives a better description of magnetic properties than LDA mainly due to its better prediction of structure, particularly for high Mn concentrations. The total spin moment of Cd1 − x Mnx GeP2 is ∼5.0μB per Mn atom. The FM alignment between Mn and P increases the total energy of the Mn-Mn FM coupling and makes the AFM ordering preferable.
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U2 - 10.1103/PhysRevB.63.201202
DO - 10.1103/PhysRevB.63.201202
M3 - Article
AN - SCOPUS:84864581443
VL - 63
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 20
ER -