First-principles investigation on the magnetism of low-concentration 3d (Cr, Mn, Fe Co, Ni)-doped BeTe semiconductors

Feng, Lin; Feng, Xue; Zhao, M.G.; Hu, Jie; Li, Y.; Lu, Yue; Zhang, W.X.

doi:10.1016/j.cocom.2015.09.004

Cited by 3 publications

(2 citation statements)

References 31 publications

(28 reference statements)

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“…Except for the electronic states of V in Mg 2 Si (Figure 2a'), d xy (d yz ) and d xz do not completely coincide due to the Jahn-Teller effect induced by lattice deformation. [26] The spin-polarization calculations (see Table 1) show that the total magnetic moments of FM states are 4.645, 6.836, and 6.358 μ B per supercell in V-, Cr-, and Fe-doped Mg 2 Si, respectively. While in Mn-and Co-doped Mg 2 Si systems, the total magnetic moments of AFM states are 0.…”

Section: Density Of Statesmentioning

confidence: 99%

Magnetic Properties of 3d Transition Metal Atoms (V, Cr, Mn, Fe, Co, or Ni)‐Doped Mg₂Si

Liao

Long

Xie

et al. 2022

Physica Status Solidi (b)

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The magnetic properties of Mg2Si‐based dilute magnetic semiconductors in Mg62X2Si32 systems (X = V, Cr, Mn, Fe, Co, and Ni) are investigated by spin‐polarized first‐principle calculations. The ground‐state magnetic interaction of V‐, Cr‐, or Fe‐doped Mg2Si system is ferromagnetic (FM) coupling, consistent with the double‐exchange mechanism. The Mn‐ or Co‐doped Mg2Si system is antiferromagnetic (AFM) coupling, which can be explained by the superexchange mechanism. The ground state of Ni‐doped Mg2Si is the nonspin‐polarized state. The V‐ or Cr‐doped Mg2Si exhibits half‐metallic character, Mn‐ or Co‐doped Mg2Si is a semiconductor, and Fe‐doped Mg2Si presents metallic nature. It can be seen that different 3d transition metal atom‐doped Mg2Si correspond to different potential applications.

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Section: Density Of Statesmentioning

confidence: 99%

Magnetic Properties of 3d Transition Metal Atoms (V, Cr, Mn, Fe, Co, or Ni)‐Doped Mg₂Si

Liao

Long

Xie

et al. 2022

Physica Status Solidi (b)

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“…Jian Li et al, investigated the magnetism and electronics features of Be 0.75 Mn 0.25 X (X=Te, Se, S). L. Feng et al, also investigated the magnetic characteristics and structural firmness of the zinc-blende Be 15 TMTe 16 (TM=Cr, Mn, Co, Fe and Ni) compounds [8,9]. The dielectric function of BeTe is calculated by the Stukel et al by using the selfconsistent orthogonalized-plane wave method.…”

Section: Introductionmentioning

confidence: 99%

First principle insight on Mn doped BeTe compound for optoelectronic and spintronic applications

Ambreen¹,

Aldaghfag²,

Yaseen³

et al. 2022

Phys. Scr.

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The structural, electronic, optical, magnetic and thermoelectric (TE) features of pristine and Mn doped BeTe compound were computed by mean of FP-LAW method. Magnetic stability at various doping concentrations in ferromagnetic (FM) ordering is investigated by minimizing the total ground state energies. A semiconductor behavior is predicated for BeTe and Be1-xMnxTe (X=6.25, 12.5, 18.75, 25%) because of the fact that spin-up and spin-dn show semiconductor character with direct band gap (Eg). The total and partial density of states of resultant compound have also been calculated. Furthermore, the dilute magnetic semiconductors (DMS) have been considered as the potential candidate to be used in spintronics devices. The magnetic moment of Be1-xMnxTe (X=6.25, 12.5, 18.75, 25%) has been studied by increasing the concentration of Mn atoms. The contribution of the Mn atoms is significant in the total magnetic moment of resultant alloys, while it is minor in Be and Te. Moreover, the optical features revealed the maximum absorption of light in visible to UV span of electromagnetic spectrum which makes it a potential candidate for optoelectronic applications. Outcome suggest that Mn doped BeTe is an interesting candidates for various technological applications

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Electronic Structure and Ferromagnetic Properties of Doped Calcium Sulfide Ca1−xTM_xS (TM = V, Cr and Co)

Aiche

Tadjer

Mazouz³

et al. 2020

SPIN

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The electronic structure and magnetic properties of diluted Ca[Formula: see text]TMxS (TM[Formula: see text][Formula: see text][Formula: see text]V, Cr and Co) in the rocksalt structure at concentrations [Formula: see text], 0.125 and 0.25 were studied using the full-potential linearized augmented plane wave approximation of the density functional theory with the Wu-Cohen generalized gradient approximation (WC-GGA) and the Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential. Features such as lattice constant, bulk modulus, spin-polarized band structures, total and local densities of states and magnetic properties have been computed. The electronic structure show that Ca[Formula: see text](V, Cr)xS at all the studied concentrations and the diluted Ca[Formula: see text]CoxS with [Formula: see text] compounds are half-metallic ferromagnets with spin polarization of 100%. The calculated total magnetic moments for Ca[Formula: see text]VxS and Ca[Formula: see text]CoxS show the same integer value of 3[Formula: see text][Formula: see text] per formula unit and Ca[Formula: see text]CrxS exhibit a total magnetic moment of 4[Formula: see text][Formula: see text], which confirm the half-metallic behavior of these compounds. We also calculated the values of the band edge spin splitting of the valence and conduction bands and the exchange constants. We have found that the ferromagnetic state is stable by the p-d exchange associated with the double-exchange mechanism. The diluted Ca[Formula: see text](V,Cr,Co)xS are found to be new promising candidates for spintronic applications.

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First-principles investigation on the magnetism of low-concentration 3d (Cr, Mn, Fe Co, Ni)-doped BeTe semiconductors

Cited by 3 publications

References 31 publications

Magnetic Properties of 3d Transition Metal Atoms (V, Cr, Mn, Fe, Co, or Ni)‐Doped Mg₂Si

Magnetic Properties of 3d Transition Metal Atoms (V, Cr, Mn, Fe, Co, or Ni)‐Doped Mg₂Si

First principle insight on Mn doped BeTe compound for optoelectronic and spintronic applications

Electronic Structure and Ferromagnetic Properties of Doped Calcium Sulfide Ca1−xTM_xS (TM = V, Cr and Co)

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First-principles investigation on the magnetism of low-concentration 3d (Cr, Mn, Fe Co, Ni)-doped BeTe semiconductors

Cited by 3 publications

References 31 publications

Magnetic Properties of 3d Transition Metal Atoms (V, Cr, Mn, Fe, Co, or Ni)‐Doped Mg2Si

Magnetic Properties of 3d Transition Metal Atoms (V, Cr, Mn, Fe, Co, or Ni)‐Doped Mg2Si

First principle insight on Mn doped BeTe compound for optoelectronic and spintronic applications

Electronic Structure and Ferromagnetic Properties of Doped Calcium Sulfide Ca1−xTMxS (TM = V, Cr and Co)

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Magnetic Properties of 3d Transition Metal Atoms (V, Cr, Mn, Fe, Co, or Ni)‐Doped Mg₂Si

Magnetic Properties of 3d Transition Metal Atoms (V, Cr, Mn, Fe, Co, or Ni)‐Doped Mg₂Si

Electronic Structure and Ferromagnetic Properties of Doped Calcium Sulfide Ca1−xTM_xS (TM = V, Cr and Co)