The electronic structure and optical properties of XSi(X=Fe,Ru,Os): A first principles investigation within the modified Becke–Johnson exchange potential plus LDA

Li, Jianbao; Zhang, Zhidong; Ji, Qing; Zhang, Hui; Luo, Hongzhi

doi:10.1016/j.jallcom.2012.05.037

Cited by 13 publications

(2 citation statements)

References 33 publications

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“…Theoretical FeSi-type RuX (X = Si, Ge, and Sn) are insulators with narrow optical band gaps. This agrees with the experimental results [14,31] and other groups' calculation results [15,[32][33][34].…”

supporting

confidence: 93%

New phases of binary compounds: CsCl-type RuGe and RuSn

Sakai¹,

Matoba²,

Yamada³

et al. 2014

EPL

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We have discovered new phases of binary compounds of Ru and group-14 elements, CsCl-type cubic (Pm-3m) RuGe and RuSn. These materials are synthesized by heat treatment under high pressure, at more than 9.0 GPa for RuGe and 5.0 GPa for RuSn. Both polycrystalline samples exhibit metallic resistivity of . Pseudo-potential density functional theory calculations clarify that Ru 4d orbitals hybridized with Ge/Sn p orbitals dominantly form a Fermi surface. Calculated dynamic properties of these phases show the stability of the CsCl-type phases and the good agreement with the experimental results.

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supporting

confidence: 93%

New phases of binary compounds: CsCl-type RuGe and RuSn

Sakai¹,

Matoba²,

Yamada³

et al. 2014

EPL

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“…Another group of well studied systems are the FeSi-type and FeSi 2 -type systems [7,35,56], which have been of interest for their thermoelectric properties for a long time [31]. FeSi shows unusual transport properties, which have been interpreted in both a strong correlation [32,57] and strong electron-phonon coupling scheme [58]. Very recently the theoretical thermoelectric properties have been discussed in detail from a strong correlation point of view [59] and we will not discuss it further.…”

Section: Transport Propertiesmentioning

confidence: 99%

High-throughput study of the structural stability and thermoelectric properties of transition metal silicides

et al. 2013

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The phase stability, electronic structure and transport properties of binary 3d, 4d and 5d transition metal silicides are investigated using highthroughput density functional calculations. An overall good agreement is found between the calculated 0 K phase diagrams and experiment. We introduce descriptors for the phase-stability and thermoelectric properties and hereby identify several candidates with potential for thermoelectric applications. This includes known thermoelectrics like Mn 4 Si 7 , β-FeSi 2 , Ru 2 Si 3 and CrSi 2 as well as new potentially meta-stable materials like Rh 3 Si 5 , Fe 2 Si 3 and an orthorhombic CrSi 2 phase. Analysis of the electronic structure shows that the gap formation in most of the semiconducting transition metal silicides can be understood with simple hybridization models. The transport properties of the Mn 4 Si 7 , Ru 2 Ge 3 and Ir 3 Si 5 structure types and the orthorhombic CrSi 2 phase are discussed. The calculated transport properties are in good agreement with available experimental data. It is shown that a better thermoelectric performance may be achieved upon optimal doping. Finally, the high-throughput data are analysed and rationalized using a simple tight-binding model.

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Effect of High-Temperature Annealing on Epitaxially Grown Ru Silicide Thin Films

Fouda

Eid

2019

Silicon

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The electronic structure and optical properties of XSi(X=Fe,Ru,Os): A first principles investigation within the modified Becke–Johnson exchange potential plus LDA

Cited by 13 publications

References 33 publications

New phases of binary compounds: CsCl-type RuGe and RuSn

New phases of binary compounds: CsCl-type RuGe and RuSn

High-throughput study of the structural stability and thermoelectric properties of transition metal silicides

Effect of High-Temperature Annealing on Epitaxially Grown Ru Silicide Thin Films

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