Payne MC - Search Results

1

Ab initio total-energy pseudopotential calculations for polymorphic B2O3 crystals.

Takada A, Catlow CR, Lin JS, Price GD, Lee MH, Milman V V, Payne MC. Takada A, et al. Among authors: payne mc. Phys Rev B Condens Matter. 1995 Jan 15;51(3):1447-1455. doi: 10.1103/physrevb.51.1447. Phys Rev B Condens Matter. 1995. PMID: 9978859 No abstract available.

2

Large-scale ab initio study of the binding and diffusion of a Ge adatom on the Si(100) surface.

Milman V V, Jesson DE, Pennycook SJ, Payne MC, Lee MH, Stich I I. Milman V V, et al. Among authors: payne mc. Phys Rev B Condens Matter. 1994 Jul 15;50(4):2663-2666. doi: 10.1103/physrevb.50.2663. Phys Rev B Condens Matter. 1994. PMID: 9976492 No abstract available.

3

Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations.

King-Smith RD, Payne MC, Lin JS. King-Smith RD, et al. Among authors: payne mc. Phys Rev B Condens Matter. 1991 Dec 15;44(23):13063-13066. doi: 10.1103/physrevb.44.13063. Phys Rev B Condens Matter. 1991. PMID: 9999490 No abstract available.

4

Ground-state properties of CoSi2 determined by a total-energy pseudopotential method.

Milman V V, Lee MH, Payne MC. Milman V V, et al. Among authors: payne mc. Phys Rev B Condens Matter. 1994 Jun 15;49(23):16300-16308. doi: 10.1103/physrevb.49.16300. Phys Rev B Condens Matter. 1994. PMID: 10010778 No abstract available.

5

Water chemisorption and reconstruction of the MgO surface.

Refson K, Wogelius RA, Fraser DG, Payne MC, Lee MH, Milman V V. Refson K, et al. Among authors: payne mc. Phys Rev B Condens Matter. 1995 Oct 15;52(15):10823-10826. doi: 10.1103/physrevb.52.10823. Phys Rev B Condens Matter. 1995. PMID: 9980179 No abstract available.

6

Ab initio atomistic simulation of the strength of defective aluminum and tests of empirical force models.

Deyirmenjian VB, Heine V V, Payne MC, Milman V V, Lynden-Bell RM, Finnis MW. Deyirmenjian VB, et al. Among authors: payne mc. Phys Rev B Condens Matter. 1995 Dec 1;52(21):15191-15207. doi: 10.1103/physrevb.52.15191. Phys Rev B Condens Matter. 1995. PMID: 9980873 No abstract available.

7

Optimized and transferable nonlocal separable ab initio pseudopotentials.

Lin JS, Qteish A, Payne MC, Heine V V. Lin JS, et al. Among authors: payne mc. Phys Rev B Condens Matter. 1993 Feb 15;47(8):4174-4180. doi: 10.1103/physrevb.47.4174. Phys Rev B Condens Matter. 1993. PMID: 10006559 No abstract available.

8

Point-defect-induced crystal growth: An ab initio study.

Jin JM, Lewis LJ, Milman V V, Stich I I, Payne MC. Jin JM, et al. Among authors: payne mc. Phys Rev B Condens Matter. 1993 Oct 15;48(15):11465-11468. doi: 10.1103/physrevb.48.11465. Phys Rev B Condens Matter. 1993. PMID: 10007474 No abstract available.

9

Theoretical study of high-density phases of covalent semiconductors. I. Ab initio treatment.

Crain J, Clark SJ, Ackland GJ, Payne MC, Milman V V, Hatton PD, Reid BJ. Crain J, et al. Among authors: payne mc. Phys Rev B Condens Matter. 1994 Feb 15;49(8):5329-5340. doi: 10.1103/physrevb.49.5329. Phys Rev B Condens Matter. 1994. PMID: 10011485 No abstract available.

10

Free energy and entropy of diffusion by ab initio molecular dynamics: Alkali ions in silicon.

Milman V V, Payne MC, Heine V V, Needs RJ, Lin JS, Lee MH. Milman V V, et al. Among authors: payne mc. Phys Rev Lett. 1993 May 10;70(19):2928-2931. doi: 10.1103/PhysRevLett.70.2928. Phys Rev Lett. 1993. PMID: 10053689 No abstract available.

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