Strong chemical interactions in disordered alloys

Pasturel, A.; Colinet, C.; Hicter, P.

doi:10.1016/0378-4363(85)90062-2

Cited by 55 publications

(31 citation statements)

References 4 publications

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“…The bands straddling the Fermi energy arise due to hybridized bands between C p and Ti,Zr and Hf s and d states. From the band structure we can identify that the lowest band in the conduction state arises due to the transition pseudo-gap in all three carbides thus originates from covalent bonding rather than any ionic nature [9]. The charge distributions for HfC on the (1 0 0) plane is shown in the right panel in Fig.…”

Section: Article In Pressmentioning

confidence: 94%

Study of electronic structure and elastic properties of transition metal and actinide carbides

Das

Deb

Mookerjee

2005

Physica B: Condensed Matter

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Section: Article In Pressmentioning

confidence: 94%

Study of electronic structure and elastic properties of transition metal and actinide carbides

Das

Deb

Mookerjee

2005

Physica B: Condensed Matter

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“…Compounds with lower values of N(E F ) are more stable. The electronic stability is also related to the presence of a pseudogap or quasi-gap in the TDOSs in the vicinity of the Fermi level [74,75]. This gape is the separation of bonding and nonbonding/antibonding states.…”

Section: Electronic Density Of States and Band Structurementioning

confidence: 99%

Structural, elastic, electronic, bonding, and optical properties of topological CaSn3 semimetal

Naher

Naqib

2020

Journal of Alloys and Compounds

114

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In recent days, topological semimetals have become an active branch of materials research. The topological Weyl semimetal CaSn 3 , belonging to the AuCu 3 type cubic structure, is an important electronic system to investigate both from the point of view of fundamental physics and prospective applications. In this work, we have studied the structural, elastic, mechanical, electronic, bonding, Fermi surface and optical properties of CaSn 3 in detail via first-principles method using the density functional theory. A comprehensive study of elastic constants and moduli shows that CaSn 3 possesses low level of elastic anisotropy, reasonably good machinability, mixed bonding characteristics with ionic and covalent contributions, brittle nature and relatively high Vickers hardness with a low Debye temperature. The mechanical stability conditions are fulfilled. Analysis of bond population supports the bonding nature as indicated by the elastic parameters. The bulk electronic band structure reveals clear semimetallic features with signature Dirac cone-like dispersions near the Fermi level. A pseudogap in the electronic energy density of states at the Fermi level separating the bonding and the antibonding peaks points towards significant electronic stability of cubic CaSn 3 . The Fermi surface mostly consists of electron-like sheets with very few small hole pockets. The band structure is fairly isotropic in the k-space. The optical constants show interesting characteristics. The reflectivity spectra show almost non-selective behavior over a wide range of photon energy encompassing infrared to midultraviolet regions. High reflectivity over wide spectral range makes CaSn 3 a suitable material for reflecting coating. CaSn 3 is an efficient absorber of ultraviolet radiation. The refractive index is very high in the infrared to visible range. All the energy dependent optical parameters exhibit clear metallic signatures and are in complete accord with the underlying bulk electronic density of states calculations.Structural, elastic, electronic (with and without SOC), magnetic, enthalpy, vibrational, electron phonon coupling, and some thermal properties have been studied for CaSn 3 [22 -24] so far. Among these, elastic properties have been explored lightly, and to the best of our knowledge, a detailed study of elastic properties including Cauchy pressure, tetragonal shear modulus, Kleinman parameter, machinability index, hardness, and anisotropy in elastic moduli are still lacking. The acoustic velocities, Debye temperature, electronic properties related to the Fermi surface, charge density distribution of atoms, Mulliken bond population analysis and optical properties of CaSn 3 have not yet been discussed theoretically and experimentally at all. As far as possible applications are concerned, a thorough understanding of the elastic and mechanical response of a compound is essential. This enables us to predict the behavior of the material under

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“…9,10,23-27 A common feature for all TM diborides and AlB 2 is the deep DOS minimum ͑pseudogap͒ at the Fermi energy separating the valence band and the conduction band. According to Pasturel et al, 28 a pseudogap arises because of a strong chemical interaction. The M-B covalent bonding is believed to be responsible for this effect.…”

Section: A Comparison Of the Ground-state Dos Of Alb 2 And Tibmentioning

confidence: 99%

Theoretical site- and symmetry-resolved density of states and experimental EELS near-edge spectra ofAlB2andTiB2
Lie
¹
,
Høier
²
,
Brydson
³

2000
Phys. Rev. B
81
5
44
1
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We report the orientation dependent B K-edge electron-loss near-edge spectroscopy spectra of the isostructural compounds AlB 2 and TiB 2 . The observed differences between the experimental spectra of the borides are discussed in terms of the variation in bonding between the two materials. The orientation dependence is rationalized in terms of the anisotropic nature of the common crystal structure. For a detailed comparison with experiment, we have employed a first-principles method for the calculation of the partial density of states. This method is based on band calculations using the full-potential linearized augmented plane-wave method within density-functional theory. We ascribe the origin of the discrepancies between the broadened ground-state density of states and experiment to the presence of a core hole in the final state. The core-hole effect is self-consistently accounted for via the use of ab initio supercell calculations, leading to improved agreement with experiment particular in certain crystallographic directions, where screening of the core hole is expected to be much reduced. Additionally a detailed analysis of the valence-band structure, charge-transfer effects, and covalency in the diborides has been undertaken.

show abstract

Strong chemical interactions in disordered alloys

Cited by 55 publications

References 4 publications

Study of electronic structure and elastic properties of transition metal and actinide carbides

Study of electronic structure and elastic properties of transition metal and actinide carbides

Structural, elastic, electronic, bonding, and optical properties of topological CaSn3 semimetal

Theoretical site- and symmetry-resolved density of states and experimental EELS near-edge spectra ofAlB2andTiB2
Lie
¹
,
Høier
²
,
Brydson
³

2000
Phys. Rev. B
81
5
44
1
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Strong chemical interactions in disordered alloys

Cited by 55 publications

References 4 publications

Study of electronic structure and elastic properties of transition metal and actinide carbides

Study of electronic structure and elastic properties of transition metal and actinide carbides

Structural, elastic, electronic, bonding, and optical properties of topological CaSn3 semimetal

Theoretical site- and symmetry-resolved density of states and experimental EELS near-edge spectra ofAlB2andTiB2Lie1, Høier2, Brydson3 2000Phys. Rev. B815441View full textAdd to dashboardCite

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About

Theoretical site- and symmetry-resolved density of states and experimental EELS near-edge spectra ofAlB2andTiB2
Lie
¹
,
Høier
²
,
Brydson
³

2000
Phys. Rev. B
81
5
44
1
View full text Add to dashboard Cite