Structural, electronic and optical properties of a new binary phase – ruthenium disilicide

Шапошников, В. Л.; Филонов, А. Б.; Кривошеева, А. В.; Ivanenko, L.; Борисенко, В. Е.

doi:10.1002/pssb.200440108

Cited by 8 publications

(7 citation statements)

References 30 publications

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“…is positive as follows: 2ðL2827:5264ÞLðL5546:2652ÞLðL108:7287Þ [ D2:94 eV: This is also consistent with the fact that RuSi 2 can exist only as a metastable phase [9].…”

Section: Resultssupporting

confidence: 79%

Energetic evaluation of the semiconducting mono-, sesqui-, and di-silicides of the 8th group elements (Fe, Ru and Os) using first-principle calculations

Imai¹,

Watanabe²

2008

Intermetallics

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“…is positive as follows: 2ðL2827:5264ÞLðL5546:2652ÞLðL108:7287Þ [ D2:94 eV: This is also consistent with the fact that RuSi 2 can exist only as a metastable phase [9].…”

Section: Resultssupporting

confidence: 79%

Energetic evaluation of the semiconducting mono-, sesqui-, and di-silicides of the 8th group elements (Fe, Ru and Os) using first-principle calculations

Imai¹,

Watanabe²

2008

Intermetallics

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“…Four possible structures were adopted for Os 2 C: both experimental hexagonal Re 2 N ( P 6 3 / mmc ) and orthorhombic Re 2 P ( Pnna ) together with two orthorhombic Ru 2 Si ( Pnma ) and Rh 2 Si ( Pnma ) . For OsC 2 , besides the experimental synthesized OsN 2 ( Pnnm ) and OsB 2 ( Pmmn ), the orthorhombic OsSi 2 ( Cmca ), RhN 2 ( Pnnm ) and FeSi 2 ( Cmca ), tetragonal LaC 2 ( I 4/ mmm ), RuSi 2 ( P 4/ mmm ) and RhSn 2 ( I 4/ mcm ), monoclinic OsGe 2 ( C 12/ m 1), as well as two types of FeS 2 (marcasite: Pnnm ; pyrite: Pa 3̅) , structures were also considered. As for OsC 3 and Os 2 C 3 , the potential crystal structures for both OsC 3 (TcP 3 structure, RuP 3 structure) and Os 2 C 3 (Ru 2 Ge 3 and two Os 2 Si 3 moieties with different space groups) were determined.…”

Section: Computational Detailsmentioning

confidence: 99%

Structure, Relative Stabilities, Physical Properties, and Hardness of Osmium Carbides with Various Stoichiometries: First-Principle Investigations

et al. 2015

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Using the first-principles calculations, the structural features, mechanical properties, formation enthalpies, electronic properties and hardness of osmium carbides with various stoichometries have been investigated systematically. The structural stability, thermodynamic stability together with mechanical stability show that Re 2 N−Os 2 C, OsB 2 −OsC 2 , trigonal P3̅ m1 OsC 2 , trigonal P3̅ m1 OsC 3 , orthorhombic Cmmm OsC 4 and Ru 2 Ge 3 −Os 2 C 3 are the most stable structure for each kind of compounds. But, OsB 2 −OsC 2 and Ru 2 Ge 3 −Os 2 C 3 are dynamically unstable based on the calculation of phonon dispersion. The formation enthalpies under high pressure indicate that the Re 2 N−Os 2 C, P3̅ m1 OsC 3 , Cmmm OsC 4 and Os 2 Si 3 −Os 2 C 3 (P4c2) have structural stabilities in the entire range of pressure. While for OsC 2 , there is a high pressure phase transition exists above 40 GPa. In addition, all the studied osmium carbides exhibit metallic behavior and strong covalent bonding. According to the calculated Vicker hardness based on a semiempirical method, we found that the OsC 4 with Cmmm space group has the largest hardness value (28.4 GPa). Combined with its largest shear modulus and Yong's modulus, smallest Poission's ratio and low B/G ratio, we predict it is a potential superhard material. By the comparison between the crystal structure of OsC 2 and OsC 3 , it is found that the increased C−C bonds in a cell increase their hardness, whereas the ionicity Os−Os bonds are unfavorable.

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“…URe 2 -type AgSi 2 (400 meV atom −1 ) and CsCl-type RhSi (290 meV atom −1 ) are kinetically stabilized meta-stable structures[27,28]. In addition there is a computed CaF 2 structure of the recently discovered RuSi 2 (290 meV) which was discarded by the authors after comparison with experiment[29].New Journal of Physics 15 (2013) 105010 (http://www.njp.org/)…”

mentioning

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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Structural, electronic and optical properties of a new binary phase – ruthenium disilicide

Cited by 8 publications

References 30 publications

Energetic evaluation of the semiconducting mono-, sesqui-, and di-silicides of the 8th group elements (Fe, Ru and Os) using first-principle calculations

Energetic evaluation of the semiconducting mono-, sesqui-, and di-silicides of the 8th group elements (Fe, Ru and Os) using first-principle calculations

Structure, Relative Stabilities, Physical Properties, and Hardness of Osmium Carbides with Various Stoichiometries: First-Principle Investigations

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

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