A modified Tersoff potential for the study of finite temperature properties of BP

F. El-Mellouhi; W. Sekkal; A. Zaoui

doi:10.1016/S0378-4371(02)00780-X

A modified Tersoff potential for the study of finite temperature properties of BP

F. El-Mellouhi, W. Sekkal, A. Zaoui^*

^*Corresponding author for this work

Max Planck Institute for Intelligent Systems

Research output: Contribution to journal › Article › peer-review

17 Citations (Scopus)

Abstract

Structural and thermodynamics properties of boron-phosphorus (BP) are investigated using molecular dynamics simulation based on a modified form of Tersoff potential as reported in a recent paper of Conrad and Scheerschmidt (Phys. Rev. B 58 (1998) 4538). In such potential model, the angular function is calculated from the hopping elements of the bond-order approach. The present study shows the availability of such new form of potential to reproduce with sufficient accuracy the finite properties in BP, which open the door to apply it for further III-V semiconductors.

Original language	English
Pages (from-to)	130-136
Number of pages	7
Journal	Physica A: Statistical Mechanics and its Applications
Volume	311
Issue number	1-2
DOIs	https://doi.org/10.1016/S0378-4371(02)00780-X
Publication status	Published - 1 Aug 2002
Externally published	Yes

Keywords

Elastic constants
Molecular dynamics
Thermal properties

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10.1016/S0378-4371(02)00780-X

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abstract = "Structural and thermodynamics properties of boron-phosphorus (BP) are investigated using molecular dynamics simulation based on a modified form of Tersoff potential as reported in a recent paper of Conrad and Scheerschmidt (Phys. Rev. B 58 (1998) 4538). In such potential model, the angular function is calculated from the hopping elements of the bond-order approach. The present study shows the availability of such new form of potential to reproduce with sufficient accuracy the finite properties in BP, which open the door to apply it for further III-V semiconductors.",

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AU - El-Mellouhi, F.

AU - Sekkal, W.

AU - Zaoui, A.

PY - 2002/8/1

Y1 - 2002/8/1

N2 - Structural and thermodynamics properties of boron-phosphorus (BP) are investigated using molecular dynamics simulation based on a modified form of Tersoff potential as reported in a recent paper of Conrad and Scheerschmidt (Phys. Rev. B 58 (1998) 4538). In such potential model, the angular function is calculated from the hopping elements of the bond-order approach. The present study shows the availability of such new form of potential to reproduce with sufficient accuracy the finite properties in BP, which open the door to apply it for further III-V semiconductors.

AB - Structural and thermodynamics properties of boron-phosphorus (BP) are investigated using molecular dynamics simulation based on a modified form of Tersoff potential as reported in a recent paper of Conrad and Scheerschmidt (Phys. Rev. B 58 (1998) 4538). In such potential model, the angular function is calculated from the hopping elements of the bond-order approach. The present study shows the availability of such new form of potential to reproduce with sufficient accuracy the finite properties in BP, which open the door to apply it for further III-V semiconductors.

KW - Elastic constants

KW - Molecular dynamics

KW - Thermal properties

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JO - Physica A: Statistical Mechanics and its Applications

JF - Physica A: Statistical Mechanics and its Applications

IS - 1-2

ER -

A modified Tersoff potential for the study of finite temperature properties of BP

Abstract

Keywords

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