Structural and electronic properties of<i>β</i>-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>FeSi</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>nanoparticles: The role of stacking fault domains

Imlau, Robert; Kovács, András; Mehmedovic, Ervin; Xu, Pengxiang; Stewart, Andrew; Leidinger, Christine; Dunin-Borkowski, Rafal E.; Bihlmayer, Gustav; Wiggers, Hartmut; Carius, R.; Kolb, Ute; Luysberg, M.

doi:10.1103/physrevb.89.054104

Cited by 8 publications

(5 citation statements)

References 26 publications

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“…As far as we know, the electronic structures of β-FeSi 2 , tetragonal MoSi 2 -type FeAl 2 (denoted as t-FeAl 2 ), and Al 2 Fe 3 Si 3 were previously studied using density functional theory (DFT) calculations within local-density approximation (LDA) and/or generalized gradient approximation (GGA) [9,14,15,[32][33][34][35][36][37]. It is well known that the LDA/GGA generally underestimate the band gaps of semiconductors due to their inherent lack of derivative discontinuity [38] and delocalization error [39,40].…”

Section: Introductionmentioning

confidence: 99%

First-principles study of electronic structures and elasticity of Al₂Fe₃Si₃

Hou

Takagiwa

Shinohara

et al. 2021

J. Phys.: Condens. Matter

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Al2Fe3Si3 intermetallic compound shows promising application in low-cost and non-toxic thermoelectric device because of its relatively high power factor of ∼700 μW m−1 K−2 at 400 K. Herein we performed the first-principles calculations with the projector augmented-wave (PAW) method to study the formation energies, elastic constants, electronic structures, and electronic transport properties of Al2Fe3Si3. We discussed the thermodynamical stability of Al2Fe3Si3 against other ternary crystalline compounds in Al–Fe–Si phase. The band gap of Al2Fe3Si3 was particularly examined using the semilocal and hybrid functionals and the on-site Hubbard correction, which were also applied to β-FeSi2 to calibrate the prediction reliability of our employed computational methods. Our calculations show that Al2Fe3Si3 is a narrow-gap semiconductor. The semilocal functional within generalized gradient approximation (GGA) shows an exceptional agreement between the predicted band gap of Al2Fe3Si3 and the available experiment data, which is in contrast to the typical trend and rationally understood through a comprehensive comparison. We found that both HSE06 and PBE0 hybrid functionals with a standard setup overestimated the band gaps of Al2Fe3Si3 and β-FeSi2 too much. The underlying reasons may be ascribed to a large electronic screening, which arises from the unique characteristics of Fe 3d states appearing in both sides of band gaps of Al2Fe3Si3 and β-FeSi2, and to a reduced delocalization error thanks to the covalent Fe–Si and Si–Si bonding nature. The chemical bonding and elasticity of Al2Fe3Si3 were compared with those of β-FeSi2 and FeAl2. In Al2Fe3Si3 the Fe–Al bonding is more ionic and the Fe–Si bonding is more covalent. The elastic moduli of Al2Fe3Si3 are comparable to those of β-FeSi2 and larger than those of FeAl2. Our calculation results indicate that the mechanical strength of Al2Fe3Si3 could be strong enough for the practical application in thermoelectric device.

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Section: Introductionmentioning

confidence: 99%

First-principles study of electronic structures and elasticity of Al₂Fe₃Si₃

Hou

Takagiwa

Shinohara

et al. 2021

J. Phys.: Condens. Matter

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“…The RED method has also been combined with HRTEM imaging for structure solution of disordered zeolites (Willhammar et al, 2012). Three-dimensional ED methods have also been combined with other methods for structure characterization (Schmidt et al, 2009;Gorelik et al, 2010;Goian et al, 2012;Bekheet et al, 2013;Garcia-Martinez et al, 2014;Imlau et al, 2014;Xu et al, 2014;Zhu et al, 2014). To date, some 200 structures have been identified or solved by three-dimensional ED methods.…”

Section: Structure Determinationmentioning

confidence: 99%

Three-dimensional electron diffraction as a complementary technique to powder X-ray diffraction for phase identification and structure solution of powders

Yun

Zou

Hovmöller

et al. 2015

Int Union Crystallogr J

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Phase identification and structure determination are important and widely used techniques in chemistry, physics and materials science. Recently, two methods for automated three-dimensional electron diffraction (ED) data collection, namely automated diffraction tomography (ADT) and rotation electron diffraction (RED), have been developed. Compared with X-ray diffraction (XRD) and two-dimensional zonal ED, three-dimensional ED methods have many advantages in identifying phases and determining unknown structures. Almost complete three-dimensional ED data can be collected using the ADT and RED methods. Since each ED pattern is usually measured off the zone axes by three-dimensional ED methods, dynamic effects are much reduced compared with zonal ED patterns. Data collection is easy and fast, and can start at any arbitrary orientation of the crystal, which facilitates automation. Three-dimensional ED is a powerful technique for structure identification and structure solution from individual nano- or micron-sized particles, while powder X-ray diffraction (PXRD) provides information from all phases present in a sample. ED suffers from dynamic scattering, while PXRD data are kinematic. Three-dimensional ED methods and PXRD are complementary and their combinations are promising for studying multiphase samples and complicated crystal structures. Here, two three-dimensional ED methods, ADT and RED, are described. Examples are given of combinations of three-dimensional ED methods and PXRD for phase identification and structure determination over a large number of different materials, from Ni–Se–O–Cl crystals, zeolites, germanates, metal–organic frameworks and organic compounds to intermetallics with modulated structures. It is shown that three-dimensional ED is now as feasible as X-ray diffraction for phase identification and structure solution, but still needs further development in order to be as accurate as X-ray diffraction. It is expected that three-dimensional ED methods will become crucially important in the near future.

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“…Several band structure calculations and various spectroscopic methods have been applied to probe their electronic structure [6][7][8]. Amongst those materials, the β-FeSi 2 with orthorhombic structure has become one of the most used materials in the optoelectronic technology [1][2][3][4][5][6][7][8]. The electronic structure of β-FeSi 2 has been well established by several authors using various density-functional methods [1][2][3].…”

Section: Introductionmentioning

confidence: 99%

“…Transition-metal disilisides have recently attracted much interest due to their fundamental physics in structural materials and potential microelectronic application [1][2][3][4][5]. Several band structure calculations and various spectroscopic methods have been applied to probe their electronic structure [6][7][8].…”

Section: Introductionmentioning

confidence: 99%

“…Amongst those materials, the β-FeSi 2 with orthorhombic structure has become one of the most used materials in the optoelectronic technology [1][2][3][4][5][6][7][8]. The electronic structure of β-FeSi 2 has been well established by several authors using various density-functional methods [1][2][3]. β-FeSi 2 films have been prepared using many methods such as the SPE method in an ultrahigh vacuum (UHV) system and RF sputter deposition, and the structural and electronic structure were investigated experimentally [6][7].…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Study on the electronic structures and optical properties of -FeSi2 using the pseudopotential method

Qiu¹,

Yuan²,

Cao³

et al. 2015

Proceedings of the 3rd International Conference on Material, Mechanical and Manufacturing Engineering

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Keywords: FeSi 2 , first-principle, band structure, density of state. Abstract. Electronic structures and optical properties of bulk β-FeSi 2 are investigated in detail by first principles pseudo-potential methods based on the density function theory. The calculated results show that β-FeSi 2 is a quasidirect band gap material with gap value of 0.74eV. The density of states is mainly composed of Fe 3d and Si 3p states. The dielectric constant, absorption coefficient, and the conductivity are also given. The results are compared with previous theoretical calculation and the available experimental data.

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Structural and electronic properties ofβ-FeSi2nanoparticles: The role of stacking fault domains

Cited by 8 publications

References 26 publications

First-principles study of electronic structures and elasticity of Al₂Fe₃Si₃

First-principles study of electronic structures and elasticity of Al₂Fe₃Si₃

Three-dimensional electron diffraction as a complementary technique to powder X-ray diffraction for phase identification and structure solution of powders

Study on the electronic structures and optical properties of -FeSi2 using the pseudopotential method

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Structural and electronic properties ofβ-FeSi2nanoparticles: The role of stacking fault domains

Cited by 8 publications

References 26 publications

First-principles study of electronic structures and elasticity of Al2Fe3Si3

First-principles study of electronic structures and elasticity of Al2Fe3Si3

Three-dimensional electron diffraction as a complementary technique to powder X-ray diffraction for phase identification and structure solution of powders

Study on the electronic structures and optical properties of -FeSi2 using the pseudopotential method

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Product

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First-principles study of electronic structures and elasticity of Al₂Fe₃Si₃

First-principles study of electronic structures and elasticity of Al₂Fe₃Si₃