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Volumn 33, Issue 7, 1986, Pages 5096-5098

Calculated equation of state of InAs

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001765610 PISSN: 01631829 EISSN: None Source Type: Journal
DOI: 10.1103/PhysRevB.33.5096 Document Type: Article

Times cited : (19)

References (25)

2
- 0001372124
- (1983) Phys. Rev. B , vol.28 , pp. 3258
- Froyen, S.¹ Cohen, M.L.²

5
- 84926603620
- Phys. Rev. B (to be published).
- Christensen, N.E.¹ Christensen, O.B.²

7
- 0021422091
- (1984) Phys. Status Solidi B , vol.123 , pp. 281
- Christensen, N.E.¹

8
- 0009253912
- (1984) Phys. Rev. B , vol.29 , pp. 5836
- Carlsson, A.E.¹ Wilkins, J.W.²

9
- 0000068098
- (1985) Phys. Rev. Lett. , vol.55 , pp. 1200
- Wei, S.-H.¹ Krakauer, H.²

12
- 84926573743
- References 2 – 11 given above are not a complete list of works presenting total-energy calculations for semiconductors under pressure. They have been chosen in order to represent a wide selection of group-IV elemental and III-V, II-VI, and I-VII compound semiconductors. Further theoretical studies are referred to in the publications listed (2 – 11 ).

15
- 0348120415
- (1971) J. Phys. C , vol.4 , pp. 2064
- Hedin, L.¹ Lundqvist, B.I.²

18
- 84926531005
- See, for example, the equation of state of GaAs given in Fig. 4 of Ref. 4 and the comparison between the first-principles pseudopotential calculation and the LMTO bands in Ref. 19.

21
- 84926588799
- The use of two energy panels is, in fact, also necessary in the case of BaTe under pressure [N. E. Christensen (unpublished)]. This is probably also relevant in a discussion of the calculation of Ref. 8. The same is the case for compressed CsI (Refs. 10 and 11).

22
- 84926543359
- In Ref. 8 it is stated that ASW has the same accuracy as LMTO with the combined correction term. It should be noted, however, that the ASW only includes the first part of the correction, i.e., the finite-l summation is not corrected for. It might be assumed that this is the reason why the inclusion of f states appeared to be important to some of the calculated quantities in Ref. 8. Nevertheless, we also need to include f partial waves to obtain reliable calculations of the gaps in compressed BaTe [N. E. Christensen (unpublished)].

24
- 84926580514
- The LDA underestimates the gaps in semiconductors. In the case of InAs we find that the direct gap at GAMMA, in fact, is closed at equilibrium. The Γ6 conduction state lies slightly below the p""-band top. The overlap and the error in occupation numbers, however, are so small that the total energies are not affected by this. Increasing the (theoretical) pressure to app 10 kbar produces a gap.

25
- 84926582105
- For c/a = sqrt 2 the β ""-Sn structure is equivalent to B3, i.e., the tetrahedral bond angle is restored.

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