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Information Journal Paper

Title

STUDY OF ELECTRONIC AND STRUCTURAL PROPERTIES OF CAS

Pages

  223-231

Abstract

 The electronic and structural properties of CAS are calculated using full potential linearized augmented plane wave (FPLAPW) method within the local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange-correlation energy. For both structures, NaCl structure (BI) and CsCl structure (B2), the obtained values for lattice parameters, Bulk modulus and its pressure derivative and transition pressure are in reasonable agreement with the experimental values. For electronic properties, the obtained value for band gap is smaller than the experimental value as well as other calculated results based on DENSITY FUNCTIONAL THEORY. Engel and Vosko calculated an exchange potential for some atoms within the so-called optimize-potential model and then used the virial relation and constructed a new exchange-correlation functional (EV-GGA). We used that functional and obtained reasonable results for band gap. Finally we investigated the possibility for a third phase (Zinc Blend structure) for this crystal.

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    APA: Copy

    MIRFENDERSKI, M., AKBARZADEH, H., & MOKHTARI HESARI, A.. (2003). STUDY OF ELECTRONIC AND STRUCTURAL PROPERTIES OF CAS. IRANIAN JOURNAL OF PHYSICS RESEARCH, 3(3), 223-231. SID. https://sid.ir/paper/1745/en

    Vancouver: Copy

    MIRFENDERSKI M., AKBARZADEH H., MOKHTARI HESARI A.. STUDY OF ELECTRONIC AND STRUCTURAL PROPERTIES OF CAS. IRANIAN JOURNAL OF PHYSICS RESEARCH[Internet]. 2003;3(3):223-231. Available from: https://sid.ir/paper/1745/en

    IEEE: Copy

    M. MIRFENDERSKI, H. AKBARZADEH, and A. MOKHTARI HESARI, “STUDY OF ELECTRONIC AND STRUCTURAL PROPERTIES OF CAS,” IRANIAN JOURNAL OF PHYSICS RESEARCH, vol. 3, no. 3, pp. 223–231, 2003, [Online]. Available: https://sid.ir/paper/1745/en

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