中国物理B ›› 1995, Vol. 4 ›› Issue (1): 62-70.doi: 10.1088/1004-423X/4/1/009

• • 上一篇    

CALCULATION OF THE HEAT OF FORMATION OF TERNARY COMPOUNDS: P-Ga-As, N-Ga-As, N-Ga-P

吴小山, 鄢晓华, 马本堃, 林振金, 杨锡震   

  1. Department of Physics, Beijing Normal University, Beijing 100875, China
  • 收稿日期:1993-12-01 出版日期:1995-01-20 发布日期:1995-01-20

CALCULATION OF THE HEAT OF FORMATION OF TERNARY COMPOUNDS: P-Ga-As, N-Ga-As, N-Ga-P

WU XIAO-SHAN (吴小山), YAN XIAO-HUA (鄢晓华), MA BEN-KUN (马本堃), LIN ZHEN-JIN (林振金), YANG XI-ZHEN (杨锡震)   

  1. Department of Physics, Beijing Normal University, Beijing 100875, China
  • Received:1993-12-01 Online:1995-01-20 Published:1995-01-20

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摘要： Miedema method, which was proposed to calculate the heat of formation of binary alloy system, is extended for calculating the heat of formation of ternary system by using the Toop's model. The hypothetical metallic allotropes correspounding to the properties of nonmetallic elements are introduced. In our calculation, the structure-dependent energy contributions have not been taken into account. The heat of formation of GaAs1-x Px, GaAs1-xNx, and GaP1-xNx are obtained by projecting the heat of formation of ternary systems, P-Ga-As, N-Ga-As, and N-Ga-P onto the plane of the concentration of Ga, c2 = 0.5, respectively. The possibility of existence of ordered ternary compound was predicted. The dependence of direct band gap, EΓ, or indirect one, EX, for GaP1-xNx and GaAs1-xNx, on x, the concentration of N, is obtained by using the dielectric theory of electronegativity.

Abstract: Miedema method, which was proposed to calculate the heat of formation of binary alloy system, is extended for calculating the heat of formation of ternary system by using the Toop's model. The hypothetical metallic allotropes correspounding to the properties of nonmetallic elements are introduced. In our calculation, the structure-dependent energy contributions have not been taken into account. The heat of formation of GaAs1-x Px, GaAs1-xNx, and GaP1-xNx are obtained by projecting the heat of formation of ternary systems, P-Ga-As, N-Ga-As, and N-Ga-P onto the plane of the concentration of Ga, c2 = 0.5, respectively. The possibility of existence of ordered ternary compound was predicted. The dependence of direct band gap, E$\varGamma$, or indirect one, EX, for GaP1-xNx and GaAs1-xNx, on x, the concentration of N, is obtained by using the dielectric theory of electronegativity.

中图分类号:  (Enthalpies of combustion, reaction, and formation)

  • 82.60.Cx
71.20.Nr (Semiconductor compounds)