Possibility of spin-polarized electric current through Mn-, Fe-, Co-, or Ni-doped BaSi2 predicted by their calculated densities of states

Imai, Yoji; Sohma, M.; Suemasu, Takashi

doi:10.1016/j.jmmm.2013.05.018

Cited by 4 publications

(3 citation statements)

References 24 publications

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“…We also had to ensure consistency with our previous studies on Mg 2 Si and other semiconducting alkaline-earth and alkali metal silicides. [4][5][6][7][8][9][10][11][12][21][22][23][24][25][26][27][28][29][30][31] The kinetic cutoff energy for the plane wave expansion of the wavefunctions was set at 380 eV, corresponding to a fast Fourier transformation grid of 36 × 36 × 36. The Monkhorst-Pack (M-P) scheme 32) was used for k-point sampling for the total energy calculations with spacing of 0.4 nm −1 in the reciprocal space, which corresponded to mesh parameters of 4 × 4 × 4 and produced 32 points sampled from the irreducible part of the Brillouin zone.…”

Section: Structures Consideredmentioning

confidence: 99%

Changes of the band structure of Mg₂Si induced by interstitial doping with nonmetallic elements

Imai¹,

Hirayama²,

Yamamoto³

et al. 2020

Jpn. J. Appl. Phys.

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The electronic structures and the densities of states of Mg 8 Si 4 X 1 were calculated by using density functional theory, where semiconducting Mg 2 Si and a nonmetallic element, X, form interstitial alloys. When X is an inert gas element, the electronic structure is basically the same as that of Mg 8 Si 4 , but the bandgap increases (X = He or Ne) or decreases (X = Ar) depending on the degree of volume expansion caused by the interstitial alloying. In the case of X = electronegative element (O, F, or Cl), X works as an electron acceptor, which causes the transition of Mg 2 Si from an intrinsic semiconductor to a p-type semiconductor. This is also the case for X = H. When the electronegativity of X is intermediate (X = C, Si, N, P, or S), the bandgap at the R point of the reciprocal lattice of Mg 8 Si 4 becomes negligible. When X = B, a transition to an n-type semiconductor is predicted as in the case of doping with electropositive metal elements such as Li and Al, but the bandgap at the R point of the reciprocal lattice of Mg 8 Si 4 becomes negligible, as in the case of elements with intermediate electronegativities. © 2020 The Japan Society of Applied Physics 2.2. Calculation method Electronic structure calculations were done for geometrically optimized structures obtained by a full relaxation of each

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Section: Structures Consideredmentioning

confidence: 99%

Changes of the band structure of Mg₂Si induced by interstitial doping with nonmetallic elements

Imai¹,

Hirayama²,

Yamamoto³

et al. 2020

Jpn. J. Appl. Phys.

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“…Since the calculation method and calculated structures used in this work are similar to those applied in the previous study, 15) they are only briefly described here.…”

Section: Calculated Structuresmentioning

confidence: 99%

“…For example, the n-type conduction of Ga-or Cu-doped BaSi 2 can be understood by assuming that the doped atoms occupy some interstitial sites of the BaSi 2 lattice. 13,14) In our previous paper, 15) we observed that BaSi 2 , with its interstitial sites occupied by Fe-or Co-atoms, may function as a half-metal, although analysis of the stability of these compounds has been left for future study. In the present work, we have performed energetic calculations on the possible occupancy of the interstitial sites of BaSi 2 using light elements, i.e., 2p-, 3s-, and 3d-elements, for further understanding of the possible interstitial doping.…”

Section: Introductionmentioning

confidence: 98%

Energetic evaluation of possible interstitial compound formation of BaSi₂with 2p-, 3s-, and 3d-elements using first-principle calculations

Imai

Sohma

Suemasu

2015

Jpn. J. Appl. Phys.

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The energy changes in the formation of interstitially doped BaSi2, caused by doping with Na, Mg, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, B, C, N, O, F, and Ne, are calculated using the Perdew–Wang generalized gradient approximations of the density functional theory. It is predicted that the majority of the elements, apart from Na, Mg, Zn, and Ne, are capable of forming interstitially doped compounds with BaSi2, if these elements are provided as an isolated atom. However, the energetic stabilities of the standard states of these elements (metals, diatomic gases, etc.) exceed the energy gain accompanying the formation of the interstitial compounds and, therefore, the conventional diffusion method using metals or gaseous source materials cannot produce the interstitial compounds. From the energetic perspective, B, C, N, O, and F appear to be favorably inserted into the BaSi2 lattice, but the observed behavior of B-implanted BaSi2 suggests that substitution of B for Si may occur.

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Precipitation control and activation enhancement in boron-doped p+-BaSi2 films grown by molecular beam epitaxy

Khan

Nakamura

et al. 2014

Applied Physics Letters

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Precipitation free boron (B)-doped as-grown p+-BaSi2 layer is essential for the BaSi2 p-n junction solar cells. In this article, B-doped p-BaSi2 layers were grown by molecular beam epitaxy on Si(111) substrates, and the influence of substrate growth temperature (TS) and B temperature (TB) in the Knudsen cell crucible were investigated on the formation of B precipitates and the activation efficiency. The hole concentration, p, reached 1.0 × 1019 cm−3 at room temperature for TS = 600 and TB = 1550 °C. However, the activation rate of B was only 0.1%. Furthermore, the B precipitates were observed by transmission electron microscopy (TEM). When the TS was raised to 650 °C and the TB was decreased to 1350 °C, the p reached 6.8 × 1019 cm−3, and the activation rate increased to more than 20%. No precipitation of B was also confirmed by TEM.

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Possibility of spin-polarized electric current through Mn-, Fe-, Co-, or Ni-doped BaSi2 predicted by their calculated densities of states

Cited by 4 publications

References 24 publications

Changes of the band structure of Mg₂Si induced by interstitial doping with nonmetallic elements

Changes of the band structure of Mg₂Si induced by interstitial doping with nonmetallic elements

Energetic evaluation of possible interstitial compound formation of BaSi₂with 2p-, 3s-, and 3d-elements using first-principle calculations

Precipitation control and activation enhancement in boron-doped p+-BaSi2 films grown by molecular beam epitaxy

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Possibility of spin-polarized electric current through Mn-, Fe-, Co-, or Ni-doped BaSi2 predicted by their calculated densities of states

Cited by 4 publications

References 24 publications

Changes of the band structure of Mg2Si induced by interstitial doping with nonmetallic elements

Changes of the band structure of Mg2Si induced by interstitial doping with nonmetallic elements

Energetic evaluation of possible interstitial compound formation of BaSi2with 2p-, 3s-, and 3d-elements using first-principle calculations

Precipitation control and activation enhancement in boron-doped p+-BaSi2 films grown by molecular beam epitaxy

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Changes of the band structure of Mg₂Si induced by interstitial doping with nonmetallic elements

Changes of the band structure of Mg₂Si induced by interstitial doping with nonmetallic elements

Energetic evaluation of possible interstitial compound formation of BaSi₂with 2p-, 3s-, and 3d-elements using first-principle calculations