Effects of the defects on the structural, electronic and magnetic properties of Sr2FeMoO6

Ji, Vincent; Xu, Ke

doi:10.1016/j.jallcom.2015.06.242

Cited by 10 publications

(18 citation statements)

References 26 publications

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“…In real crystals, various kinds of zero‐dimensional defects, especially the Mo Fe , Fe Mo antisites and oxygen vacancies V O , induce a distortion of the crystal structure, which leads to a redistribution of the electron density and to the formation of iron and molybdenum cations, Fe 2+ (3 d 6 ) { S = 2} and Mo 6+ (4 d 0 ) { S = 0}, respectively. Diamagnetic Mo 6+ (4 d 0 ) ions do not participate in the exchange interactions, and the latter ones between the Fe 2+ (3 d 6 ) or Fe 3+ (3 d 5 ) ions are necessarily negative, thus producing an antiferromagnetic ordering of the magnetic moments . Therefore, the distortion of the crystal lattice caused by defects in the cation and anion sublattices strongly influences the magnetic and electrical transport properties of strontium ferromolybdate …”

Section: Introductionmentioning

confidence: 99%

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The Role of the Fe/Mo Cations Ordering Degree and Oxygen Non‐Stoichiometry on the Formation of the Crystalline and Magnetic Structure of Sr₂FeMoO_6−δ

Каланда

Турченко

Karpinsky

et al. 2018

Physica Status Solidi (b)

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Single‐phase Sr2FeMoO6−δ powders with various oxygen indices (δ) and degrees of the superstructural ordering (P) of the Fe/Mo cations are obtained from SrFeO2.52 and SrMoO4 reagents via solid‐state synthesis. It has been established by means of the X‐ray and neutron diffraction that, upon reducing the oxygen content and enhancing the superstructural ordering, the lengths of the Fe–O1 and Mo–O2 bonds in the crystal lattice increase, whereas the Fe–O2 and Mo–O1 bond lengths decrease. At the same time, the volume of the unit cell is reduced, which indicates an enhancement of the covalency degree of the bonds and stimulates a redistribution of the electron density, as well as an increase of the concentration of the spin‐down charge carriers located in the conduction band on the Mo(t2g)↓ orbitals. This circumstance leads to an increase of the density of states at the Fermi level, accompanied by an amplification of the exchange interaction and elevation of the Curie temperature, which points to the leading role of the spin‐polarized charge carriers at the Fermi level in the exchange interaction.

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Section: Introductionmentioning

confidence: 99%

“…One of the main reasons why these materials obtained under similar regimes are not widely used is a low reproducibility of their physical–chemical parameters. This fact indicates a high sensitivity of the compound to the synthesis parameters which affect the variation of δ and P values from sample to sample …”

Section: Introductionmentioning

confidence: 99%

The Role of the Fe/Mo Cations Ordering Degree and Oxygen Non‐Stoichiometry on the Formation of the Crystalline and Magnetic Structure of Sr₂FeMoO_6−δ

Каланда

Турченко

Karpinsky

et al. 2018

Physica Status Solidi (b)

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“…First‐principle calculations reveal that the most abundant point defects in SFMO are oxygen vacancies (Figure b) as well as antisite defect pairs Fe Mo and Mo Fe (Figure c) . They yield a diminution of half‐metallic character by Fe Mo antisite defects and Mo vacancies, that is, in Fe‐rich SFMO films, as well as by Fe Mo + Mo Fe pairs . According to other first‐principle calculations, the half‐metallic characters are maintained for SFMO containing Fe Mo and Fe vacancies (i.e., in Mo‐rich films), oxygen vacancies, or Sr vacancies .…”

Section: Introductionmentioning

confidence: 82%

“…The understanding of the degree of deviation from equilibrium during film growth as well as the point defect formation mechanisms is fundamental for the optimization of physical properties with regard to device application. Defects deteriorating half‐metallicity should be avoided . Additionally, it was suggested to increase the amount of oxygen vacancies so as to improve T C since they do not even deteriorate spin polarization, a key parameter for applications .…”

Section: Introductionmentioning

confidence: 99%

Challenges in Sr₂FeMoO_6−δ Thin Film Deposition

Suchaneck

Каланда

Artsiukh

et al. 2019

Physica Status Solidi (b)

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This work reviews some fundamental issues that are relevant for the fabrication of stable‐phase strontium ferromolybdate thin films. The main challenges for strontium ferromolybdate thin film deposition arise from the sensitivity of the material's magnetic properties to point defect formation: i) Antisite defect formation and oxygen nonstoichiometry should be avoided by precise composition control during film manufacturing; ii) a highly ordered state of the correct phase and B‐site cation valence will be obtained only in a very narrow window of growth conditions; iii) to avoid additional antisite disorder with decreasing synthesis temperature, the effective temperature at the film surface should be increased by an energy flux to the growing film surface. Since thin film deposition is nonequilibrium in nature, the review starts with the consideration of equilibrium phase stability. Cation and oxygen stoichiometries are analyzed with regard to their effect on key magnetic properties. Film strain formed due to thermal and lattice mismatch is of great concern since it influences the choice of the substrate. Finally, thin film deposition techniques are valued for their benefits in strontium ferromolybdate thin film technology.

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“…In our previous paper, the effects of seven inherent defects, including Fe antisite (Fe Mo ), Mo antisite (Mo Fe ), Fe–Mo interchange (Fe ‐ Mo), Fe vacancy (V Fe ), Mo vacancy (V Mo ), O vacancy (V O ), and Sr vacancy (V Sr ), on the structural, electronic, and magnetic properties of the Sr 2 FeMoO 6 were investigated in detail by using first‐principles calculations. It is found that no obvious structural changes are observed for the imperfect Sr 2 FeMoO 6 containing Fe Mo or Mo Fe antisites, Fe ‐ Mo interchange, or V Sr vacancy defects.…”

Section: Introductionmentioning

confidence: 99%

The structural, electronic, and magnetic properties of the stoichiometric (001) surface of double perovskite Sr₂FeMoO₆

2016

Surface & Interface Analysis

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The structural, electronic, and magnetic properties of the stoichiometric (001) surface of double perovskite Sr 2 FeMoO 6 have been studied by using a 10-layer FeMoO 4 and SrO terminated (001)-oriented slab model and the first-principles projector augmented wave potential within the generalized gradient approximation as well as taking into account the on-site Coulomb repulsive (U = 2.0 eV for Fe and 1.0 eV for Mo). An outwards relaxation is observed for several layers near surface, and the accompanying layer rumpling has a decrease tend from surface layer to inner layer. Along Fe-O-Mo-O-Fe or Mo-O-Fe-O-Mo chains, the oxygen atom is closer to the adjacent Mo atom than to the adjacent Fe atom. In FeO 6 or MoO 6 octahedra, the two axial TMÀO bonds are not equal, and especially, the surface dangling bond makes the remaining one axial TMÀO bond slightly shorter than four equally equatorial TMÀO bonds. The half-metallic nature and a complete (100%) , S = 1/2) states with positive and negative magnetic moments respectively and thus antiferromagnetic coupling via oxygen between them. There is no direct interaction between two nearest Fe-Fe or Mo-Mo pairs, whereas the hybridizations between Fe 3d and 4s, O 2s and 2p, as well as Mo 4d, 5s and 5p orbitals are fairly significant.

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Effects of the defects on the structural, electronic and magnetic properties of Sr2FeMoO6

Cited by 10 publications

References 26 publications

The Role of the Fe/Mo Cations Ordering Degree and Oxygen Non‐Stoichiometry on the Formation of the Crystalline and Magnetic Structure of Sr₂FeMoO_6−δ

The Role of the Fe/Mo Cations Ordering Degree and Oxygen Non‐Stoichiometry on the Formation of the Crystalline and Magnetic Structure of Sr₂FeMoO_6−δ

Challenges in Sr₂FeMoO_6−δ Thin Film Deposition

The structural, electronic, and magnetic properties of the stoichiometric (001) surface of double perovskite Sr₂FeMoO₆

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Effects of the defects on the structural, electronic and magnetic properties of Sr2FeMoO6

Cited by 10 publications

References 26 publications

The Role of the Fe/Mo Cations Ordering Degree and Oxygen Non‐Stoichiometry on the Formation of the Crystalline and Magnetic Structure of Sr2FeMoO6−δ

The Role of the Fe/Mo Cations Ordering Degree and Oxygen Non‐Stoichiometry on the Formation of the Crystalline and Magnetic Structure of Sr2FeMoO6−δ

Challenges in Sr2FeMoO6−δ Thin Film Deposition

The structural, electronic, and magnetic properties of the stoichiometric (001) surface of double perovskite Sr2FeMoO6

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The Role of the Fe/Mo Cations Ordering Degree and Oxygen Non‐Stoichiometry on the Formation of the Crystalline and Magnetic Structure of Sr₂FeMoO_6−δ

The Role of the Fe/Mo Cations Ordering Degree and Oxygen Non‐Stoichiometry on the Formation of the Crystalline and Magnetic Structure of Sr₂FeMoO_6−δ

Challenges in Sr₂FeMoO_6−δ Thin Film Deposition

The structural, electronic, and magnetic properties of the stoichiometric (001) surface of double perovskite Sr₂FeMoO₆