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Mikhaylushkin, A. S.; Simak, Sergei I.; Johansson, Börje; Häußermann, Ulrich

doi:10.1103/physrevb.72.134202

Cited by 17 publications

(3 citation statements)

References 33 publications

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“…The mean-field treatment is sufficient to describe the case of randomly distributed atoms, and in particular it has been recently shown that VCA is a suitable approximation for calculating the electronic structure of alloys between cadmium and indium. 40…”

Section: Details Of the Electronic-structure Calculationsmentioning

confidence: 99%

Electron-poor antimonides: complex framework structures with narrow band gaps and low thermal conductivity

Häußermann

Mikhaylushkin

2010

Dalton Trans.

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Binary zinc and cadmium antimonides and their ternary relatives with indium display complex crystal structures, but reveal at the same time narrow band gaps in their electronic structure at or close to the Fermi level. It is argued that these systems represent "electron-poor framework semiconductors" (EPFS) with average valence electron concentrations between three and four. EPFS materials constituted of metal and semimetal atoms form a common, weakly polar framework containing multi-center bonded structural entities. The localized multi-center bonding feature is thought to be the key to structurally complex semiconductors. In this respect electron-poor antimonides become related to modifications of elemental boron. Electron-poor antimonides show promising thermoelectric properties, especially through a remarkably low thermal conductivity. At the same time the thermal stability of these compounds is rather limited because of temperature polymorphism and/or comparatively low melting or decomposition temperatures (usually below 600 K).

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Section: Details Of the Electronic-structure Calculationsmentioning

confidence: 99%

Electron-poor antimonides: complex framework structures with narrow band gaps and low thermal conductivity

Häußermann

Mikhaylushkin

2010

Dalton Trans.

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“…The energy double-well behavior occurs also in dynamically stable phases. [21][22][23][24][25][26] However, as we show below, the second shallow minimum could be an artifact due to a symmetry constraint since the distortion is restricted to monoaxial. In particular, it is known that for In and high-pressure Ga the tetragonal distortion of the bct structure results in the appearance of an energy double well.…”

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Instability of the body-centered tetragonal phase of iron under extreme conditions

et al. 2009

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The influence of the tetragonal and orthorhombic axial distortions on the body-centered cubic ͑bcc͒ phase of Fe at extreme conditions has been studied by means of first-principles calculations. We unambigiously demonstrate that the energy minimum corresponding to the body-centered tetragonal ͑bct͒ ͑c / a Ϸ 0.9͒ structure, previously found in Fe upon the axial tetragonal distortion of the bcc phase along the Bain's path under compression at zero temperature, is an artifact of the structural constraint. When the bcc structure is examined using the orthorhombic distortion involving the tetragonal distortion as a particular case, the bct ͑c / a Ϸ 0.9͒ structural framework represents a saddle point between two mirrored face-centered cubic minima rather than a local minimum. Therefore we conclude that there is no ground to emphasize on possible thermal stabilization of the bct structure with a particular c / a ratio apart from the whole family of structures obtained by tetragonal, orthorhombic, or another type of axial distortions.

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“…The tetragonal distortion of the cubic structure is shown to be accompanied by an increase of hybridization of the 5s and 5p valence electron bands. Structural sequences in Inbased alloys with Cd and Sn are explained by 'an enhancement of s-p hybridization with increasing VEC' (valence electron concentration) [17]. Recently, the temperature-pressureconcentration evolution of the crystal lattice of In-based alloys has been analyzed in the framework of phenomenological theory on a symmetry basis considering the c/a ratio as an order parameter [18].…”

Section: Introductionmentioning

confidence: 99%

The fcc–bcc Bain path in In–Sn and related alloys at ambient and high pressure

Degtyareva

2009

J. Phys.: Condens. Matter

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Experimental high-pressure structural studies on an In-Sn alloy containing 8 at.% Sn reveal an isostructural transition of a face-centered tetragonal phase at pressures above 15 GPa with a switch of the axial ratio from c/a>1 to c/a<1. Such tetragonal phases in binary alloys based on In and Sn are analyzed in relation to the Bain path, i.e. a transformation between a face-centered cubic (fcc) and a body-centered cubic (bcc) structure. Variation of the axial ratio c/a in these phases correlates with the average number of valence electrons per atom in an alloy. A common Bain path from fcc to bcc is discussed within a nearly-free-electron model of Brillouin-zone-Fermi-sphere interactions.

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Electron-concentration and pressure-induced structural changes in the alloysIn1−xXx(X=

Cited by 17 publications

References 33 publications

Electron-poor antimonides: complex framework structures with narrow band gaps and low thermal conductivity

Electron-poor antimonides: complex framework structures with narrow band gaps and low thermal conductivity

Instability of the body-centered tetragonal phase of iron under extreme conditions

The fcc–bcc Bain path in In–Sn and related alloys at ambient and high pressure

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