Electronic structure of zinc‐blende MnTe within the GW approximation

Fleszar, A.; Potthoff, Michael; Hanke, W.

doi:10.1002/pssc.200775407

Cited by 12 publications

(6 citation statements)

References 35 publications

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“…We define two exchange splitting, separately for eg-and t2g-symmetry, as the separation between the corresponding spin-up and spin-down peaks: ∆eg=6.3 eV and ∆t2g=7.3 eV. Our results compare well with GW calculations (∆eg=6.2 eV and ∆t2g=6.7 eV [34]) and are close to the experimental exchange splitting of the Mn 3d-levels of ~6.9 eV [40]. The calculations show that VBM for the spin-down structure is situated below the VBM for the spin-up structure, which gives negative and large spin-splitting…”

Section: Electronic and Magnetic Properties Of Mntesupporting

confidence: 73%

Ab initio GGA+U investigations of the structural, electronic, and magnetic properties of Cd1-xMnxTe alloy

Yuriychuk

Fochuk

Bolotnikov

et al. 2019

Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XXI

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The structural, electronic and magnetic properties of Cd1-xMnxTe alloy in the zinc-blende (ZB) phase were studied within the framework of spin-polarized density functional theory using the generalized gradient approximation (GGA). We employed the GGA+ U SIC (GGA method plus self-interaction correction potential), which gives a better description of systems with strong Coulomb correlations of the d-electrons. In this paper, we first discuss implementation of the GGA+U method to the ground state calculations of pure CdTe and ferromagnetic MnTe. The alloys are modelled at selected compositions as ordered structures described in terms of periodically repeated supercells for the compositions of x = 0.25, 0.5, and 0.75. The compositional dependences of the lattice constant, electronic band structure and partial densities of states of the ferromagnetic Cd1-xMnxTe alloy were also studied. We estimated the spin-exchange splitting energies produced by the Mn 3d-states and determined the exchange constants for the conduction and valence bands of the alloy. The energy positions of the occupied and unoccupied Mn 3d-bands in the electronic structure of the ferromagnetic Cd1-xMnxTe alloy are also presented. Our calculations based on the GGA+ U SIC approach agree well with the available experimental data and other calculations.

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Section: Electronic and Magnetic Properties Of Mntesupporting

confidence: 73%

Ab initio GGA+U investigations of the structural, electronic, and magnetic properties of Cd1-xMnxTe alloy

Yuriychuk

Fochuk

Bolotnikov

et al. 2019

Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XXI

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“…Contrary to what was observed in the GGA results, we have noted in Figure that, for x ≅ 0.25, the band gap in the HgMnTe band structure is already open, in agreement with the experimental remarks. We would like to mention that our evaluated HSE06 band structure for HgTe is in good agreement with the results of Nicklas and Wilkins, while for the MnTe one, our results agree well with earlier GW theoretical result done by Fleszar et al Moreover, all calculations were made with the same geometry optimized with the GGA PBE functional.…”

Section: Results and Discusssionssupporting

confidence: 91%

Theoretical Study of the Stability and Electronic Properties of HgMnTe Alloys

Carvalho

Silveira

Alves

2019

Physica Status Solidi (b)

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Herein, preliminary theoretical results for the structural and electronic properties of Hg1−xMnxTe alloys in the zincblende structure using density functional theory calculations are presented. The results suggest that there is a strong dependence of the electronic structure of the alloys on the exchange correlation functional used. When using the generalized gradient approximation, the evaluated data show that this material behaves as a semimetal in almost all Mn concentration range, in disagreement with the experimental data. However, with the hybrid Heyd–Scuseria–Ernzerhof functional calculations, results show that the band gap of these alloys opens for the diluted Mn concentration range 0.05 < x < 0.2, consistent with the experimental observations. Moreover, when considering the magnetic ordering of the Mn spins in the alloy, the results show that, in this material, the lower total spin configurations is energetically more favorable.

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“…Ferromagnetic zinc blende MnTe appears to be metallic, as one can see in Table 2, while antiferromagnetic phase turns out to be a semiconductor. Our results are in conformity with an earlier electronic structure study undertaken by Fleszar et al [20], based on local spin-density approximation (LSDA) and the GW approach. The calculated total and partial density of states of The separation between the spin-up and spin-down peaks is known as spin exchange splitting which is represented by …”

Section: Structural Propertiessupporting

confidence: 94%