Cubic binary compounds MnN and MnAs and diluted magnetic semiconductor alloys: a first-principle study

Paiva, Rodrigo de Almeida; Alves, J.L.A.; Nogueira, R. A.; Leite, J. R.; Scolfaro, L. M. R.

doi:10.1016/j.jmmm.2004.09.124

Cited by 17 publications

(7 citation statements)

References 57 publications

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“…ZB MnN has therefore been the subject of numerous calculations. [3][4][5][25][26][27][28][29][30][31][32][33] Recently, it has been suggested that the observed distorted rocksalt ground state 1,2,[34][35][36] was stabilized by the presence of 4% nitrogen vacancies. 3 However, MnN rocksalt structure samples have been reported to have the ideal 1:1 Mn:N stoichiometry.…”

Section: Introductionmentioning

confidence: 99%

Relative stability, electronic structure, and magnetism of MnN and (Ga,Mn)N alloys

et al. 2008

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Pure MnN and ͑Ga,Mn͒N alloys are investigated using the ab initio generalized gradient approximation +U ͑GGA+ U͒ or the hybrid-exchange density-functional ͑B3LYP͒ methods. These methods are found to predict dramatically different electronic structure, magnetic behavior, and relative stabilities compared to previous density-functional theory ͑DFT͒ calculations. A unique structural anomaly of MnN, in which local-density calculations fail to predict the experimentally observed distorted rocksalt as the ground-state structure, is resolved under the GGA+ U and B3LYP formalisms. The magnetic configurations of MnN are studied and the results suggest the magnetic state of zinc-blende MnN might be complex. Epitaxial calculations are used to show that the epitaxial zinc-blende MnN can be stabilized on an InGaN substrate. The structural stability of ͑Ga,Mn͒N alloys was examined and a crossover from the zinc-blende-stable alloy to the rocksalt-stable alloy at an Mn concentration of ϳ65% was found. The tendency for zinc-blende ͑Ga,Mn͒N alloys to phase separate is described by an asymmetric spinodal phase diagram calculated from a mixed-basis cluster expansion. This predicts that precipitates will consist of Mn concentrations of ϳ5 and ϳ50% at typical experimental growth temperatures. Thus, pure antiferromagnetic MnN, previously thought to suppress the Curie temperature, will not be formed. The Curie temperature for the 50% phase is calculated to be T C = 354 K, indicating the possibility of high-temperature ferromagnetism in zinc-blende ͑Ga,Mn͒N alloys due to precipitates.

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Section: Introductionmentioning

confidence: 99%

Relative stability, electronic structure, and magnetism of MnN and (Ga,Mn)N alloys

et al. 2008

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“…In the other cases there are exchange splittings E xc = 0.43 eV (Nb); 0.56 eV (Mo); 0.46 eV (Rh); 0.68 eV (Pd); 5.18 (4d e ↑) 0.06 (4d t 2 ↑) 0.28 3.02 (5s) 0.12 (4d e ↓) 0.06 (4d t 2 ↓) 0.28 Zr (4p) 5.46 (4d e ↑) 0.12 (4d t 2 ↑) 0.42 3.33 (4d e ↓) 0.12 (4d t 2 ↓) 0.42 (5s) 0.12 Nb (4d e ↑) 0.70 (4d t 2 ↑) 0.54 (5s ↑) 0.06 (5p ↑) 0.15 2.67 (4d e ↓) 0.16 (4d t 2 ↓) 0.50 (5s ↓) 0.06 (5p ↓) 0.16 Mo (5s ↑) 0.07 (4p ↑) 0.12 (4d e ↑) 1.90 (4d t 2 ↑) 0.14 2.80 (5s ↓) 0.06 (4p ↓) 0.12 (4d e ↓) 2.59 (5s ↓) 0.11 (4p ↓) 0.10 (4d e ↓) 1.69 (4d t 2 ↓) 2.06 0.29 eV (Ag). These values are to be compared to the bigger value (3.4 eV) obtained for the Ga 0.94 Mn 0.06 N alloy [2].…”

Section: Electronic Configurationsmentioning

confidence: 94%

“…In the present work we examine the electronic and magnetic properties of ordered dilute alloys based on GaN, in the zinc-blende phase, doped with 4d transition metal atoms (4d TM) substituting for Ga in a concentration x = 6%. This study is stimulated both by the results already found for Ga 1−x Mn x N [2] and Al 1−x Mn x N [3] and by the fast developing technology based on III nitrides. On the other hand, the actual mechanisms supporting the ferromagnetism induced by the carriers in the dilute alloys based on GaN are still not well understood.…”

Section: Introductionmentioning

confidence: 89%

“…Their equilibrium phase has the wurtzite structure; however the zinc-blende structure, very close in energy, has many advantages for device applications, may be obtained by means of non-equilibrium processes of crystal growth, and has merited intensive experimental and theoretical studies [1][2][3]. Previously, we have studied the dilute magnetic semiconductors (DMS) Ga 1−x Mn x N and Al 1−x Mn x N and the related compound MnN in the zinc-blende phase [2,3]; these compounds are of great interest nowadays due to their potentialities in the fabrication of semiconductor devices which make use of the spin property of the charge carriers. Earlier, Sato et al [5] have studied theoretically the dilute alloys made with GaN, in the wurtzite structure, doped with the 3d transition metals V, Cr, Mn, Fe, Co, and Ni.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical study of dilute GaN–4d transition metal alloys

Paiva

Nogueira

Alves

2006

J. Phys.: Condens. Matter

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Electronic calculations were carried out for the dilute ordered alloys Ga(0.94) (TM)(0.06)N (TM = Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, and Ag) in the zinc-blende structure. The theoretical framework used was the density functional theory, using the local spin density approximation, as implemented in the full-potential linearized augmented plane wave method. We examine energy band structures, densities of states, charge distributions, and local magnetic moments and anticipate the properties of these promising systems for applications in spin electronic devices.

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“…They are quite distinctive from other materials with their 100% spin polarization properties around Fermi energy levels, since one of the spin-up or spin-down electron states cuts the Fermi energy level, the other does not [15][16][17][18][19][20]. Half-metallic properties of some half-full, quaternary Heusler alloys [21][22][23][24][25][26], diluted magnetic semiconductors [27][28][29][30], perovskite/double perovskite compounds [31,32] have been extensively studied in recent years. Different from simple or double perovskite groups, variant perovskite compounds have been studied intensively in recent years.…”

Section: Introductionmentioning

confidence: 99%

Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

Özdemir

2023

Gazi University Journal of Science

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The half-metallic calculations of new variant perovskites Li2CrO6 and Li2CuO6 were carried out by using WIEN2k computational code. First, the ferromagnetic (FM) and non-magnetic (NM) phases were compared, and FM phases were obtained energetically more stable. The equilibrium lattice constants were obtained as 7.63 Å and 7.66 Å for Li2CrO6 and Li2CuO6, respectively. Second, the electronic calculations were performed, and the semiconduction properties were seen in spin-up states while spin-down states showed metallic nature. The band gaps were obtained as 1.806 eV and 1.177 eV for Li2CrO6 and Li2CuO6, respectively. Since variant perovskites Li2CrO6 and Li2CuO6 showed 100% spin polarizations, these were obtained as true half-metallic ferromagnetic materials. Then the total magnetic moments were obtained as 4.00 μB/f.u., 5.00 μB/f.u. When both the electronic and magnetic properties of the compounds are examined, the variant perovskites Li2CrO6 and Li2CuO6 are suitable materials for spintronics applications.

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Cubic binary compounds MnN and MnAs and diluted magnetic semiconductor alloys: a first-principle study

Cited by 17 publications

References 57 publications

Relative stability, electronic structure, and magnetism of MnN and (Ga,Mn)N alloys

Relative stability, electronic structure, and magnetism of MnN and (Ga,Mn)N alloys

Theoretical study of dilute GaN–4d transition metal alloys

Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

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