First-principles insight into the surface magnetism of Cu-doped SnO<sub>2</sub>(110) thin film

Xiao, Wen‐Zhi; Wang, Lingling; Meng, Bo; Xiao, Gang

doi:10.1039/c4ra06376g

Cited by 8 publications

(3 citation statements)

References 40 publications

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“…This feature can minimize power consumption and exhibit faster switching time. As a rule of thumb, materials with high spin polarization are required in spintronics [1,[4][5][6]. Many full-Heusler alloys (HAs) of type X2YZ (where X and Y are transition metal elements, and Z is an s-p element) exhibit half-metallicity, which means that one of the spin channels is gapless at the Fermi energy (EF), while the other one possesses a semiconducting or insulating band gap.…”

Section: Introductionmentioning

confidence: 99%

Competition of L21 and XA ordering in Fe2CoAl Heusler alloy: a first-principles study

2020

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The physical properties of Fe2CoAl (FCA) Heusler alloy have been determined by means of first-principles calculations. We focus on the influence of atomic ordering, with respect to the Wyckoff sites A (0, 0, 0), B (0.25, 0.25, 0.25), C (0.5, 0.5, 0.5) and D (0.75, 0.75, 0.75), on the structural, magnetic and electronic properties in both the conventional L21 (Cu2MnAl prototype) and XA (Hg2CuTi prototype) inverse Heusler structures. Various non-magnetic and magnetic configurations are considered. Out of these, the ferromagnetic XA-I structure is found to be energetically most stable. The total magnetic moments per cell were not in agreement with the Slater-Pauling rule in any phases. Half-metallicity is not observed in any configuration. However, all the structures exhibit high magnetic moment, Curie temperature and spin polarization. The calculated values of total magnetic moment and Curie temperature (Tc) are in a close agreement with the available experimental data. The possibility of making the alloy a half metal is also discussed.

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Section: Introductionmentioning

confidence: 99%

Competition of L21 and XA ordering in Fe2CoAl Heusler alloy: a first-principles study

2020

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“…Surface magnetism in Cudoped (110) surfaces in SnO 2 thin lms has also been predicted. 20 The role of divalent zinc as a substituent for Sn 4+ is particularly interesting due to the closeness in their respective ionic sizes on the one hand and the difference between their respective valences, on the other. Doping of SnO 2 with Zn has been shown to induce magnetism in nanoscale systems, 6,21 while computational studies performed on the bulk SnO 2 system with Zn doping relate this magnetism to the native defect of tin vacancies.…”

Section: Introductionmentioning

confidence: 99%

Defect ferromagnetism in SnO₂:Zn²⁺ hierarchical nanostructures: correlation between structural, electronic and magnetic properties

et al. 2019

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“…Nonmagnetic TM atom (Zn, Cu) doped nanoparticles of SnO 2 give rise to a large magnetic moment as compared to their bulk counterparts. To understand the onset of this magnetism, we study the intrinsic and extrinsic defects and defect clusters on various surfaces of SnO 2 in a nanoparticle [34][35][36][37][38].…”

Section: Introductionmentioning

confidence: 99%

Defect driven magnetism in doped SnO2 nanoparticles: Surface effects

Pushpa

Kumar

Ramanujam

et al. 2016

Journal of Magnetism and Magnetic Materials

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Magnetism and energetics of intrinsic and extrinsic defects and defect clusters in bulk and surfaces of SnO 2 is investigated using first-principles to understand the role of surfaces in inducing magnetism in Zn doped nanoparticles. We find that Sn vacancies induce the largest magnetic moment in bulk and on surfaces. However, they have very large formation energies in bulk as well as on surfaces. Oxygen vacancies on the other hand are much easier to create than V Sn , but neutral and V O +2 vacancies do not induce any magnetism in bulk as well as on surfaces. V O +1 induce small magnetism in bulk and on (001) surfaces. Isolated Zn Sn defects are found to be much easier to create than isolated Sn vacancies and induce magnetism in bulk as well on surfaces. Due to charge compensation, Zn Sn +V O defect cluster is found to have the lowest formation energy amongst all the defects; it has a large magnetic moment on (001), a small magnetic moment on (110) surface and it is non-magnetic in bulk. Thus, we find that Zn Sn and Zn Sn +V O defects on the surfaces of SnO 2 play an important role in inducing the magnetism in Zn-doped SnO 2 nanoparticles.

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First-principles insight into the surface magnetism of Cu-doped SnO₂(110) thin film

Cited by 8 publications

References 40 publications

Competition of L21 and XA ordering in Fe2CoAl Heusler alloy: a first-principles study

Competition of L21 and XA ordering in Fe2CoAl Heusler alloy: a first-principles study

Defect ferromagnetism in SnO₂:Zn²⁺ hierarchical nanostructures: correlation between structural, electronic and magnetic properties

Defect driven magnetism in doped SnO2 nanoparticles: Surface effects

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First-principles insight into the surface magnetism of Cu-doped SnO2(110) thin film

Cited by 8 publications

References 40 publications

Competition of L21 and XA ordering in Fe2CoAl Heusler alloy: a first-principles study

Competition of L21 and XA ordering in Fe2CoAl Heusler alloy: a first-principles study

Defect ferromagnetism in SnO2:Zn2+ hierarchical nanostructures: correlation between structural, electronic and magnetic properties

Defect driven magnetism in doped SnO2 nanoparticles: Surface effects

Contact Info

Product

Resources

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First-principles insight into the surface magnetism of Cu-doped SnO₂(110) thin film

Defect ferromagnetism in SnO₂:Zn²⁺ hierarchical nanostructures: correlation between structural, electronic and magnetic properties