SIMULATION OF ELECTRONIC PROPERTIES OF FERROELECTRIC PHASE OF PBTIO3

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MOUSAVI S.J.; POURAHMAD PEGAH; JAVID JAM AMENEH; POURHABIB YEKTA AZAM

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Journal: Journal of Operational Research in its Applications Year:2009 | Volume:6 | Issue:20 Page(s): 71-78

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Information Journal Paper

Title

SIMULATION OF ELECTRONIC PROPERTIES OF FERROELECTRIC PHASE OF PBTIO3

Author(s)

MOUSAVI S.J. | POURAHMAD PEGAH | JAVID JAM AMENEH | POURHABIB YEKTA AZAM | Issue Writer Certificate

Keywords

DENSITY FUNCTIONAL THEORYQ3

ELECTRONIC DENSITY OF STATEQ3

BAND GAPQ4

BANDSTRUCTUREQ3

Abstract

In this paper we have studied theoretically the structural and electronic properties of PbTiO3 in tetragonal phases. In this work we have used full potential linearized augmented plane waves in the framework of DENSITY FUNCTIONAL THEORY and by local density approximation (LDA), generalized gradient approximation (GGA) , Engle Vosko (EVA) and GGA+U. The results of calculations for tetragonal phases of PbTiO3 show that there is a direct BAND GAP in X direction in the first brillouin zone. The results of calculation for LDA , GGA and EV method give the BAND GAP about 2-2.3 eV that it is not in agreement with experimental results but by the GGA+U we have calculated BAND GAP about 3.5 eV which is in excellent agreement with experiment. Electronic density around each atom (Ti, Pb and O) have been calculated.

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APA: Copy

MOUSAVI, S.J., POURAHMAD, PEGAH, JAVID JAM, AMENEH, & POURHABIB YEKTA, AZAM. (2009). SIMULATION OF ELECTRONIC PROPERTIES OF FERROELECTRIC PHASE OF PBTIO³. JOURNAL OF OPERATIONAL RESEARCH AND ITS APPLICATIONS (JOURNAL OF APPLIED MATHEMATICS), 6(20), 71-78. SID. https://sid.ir/paper/164558/en

Vancouver: Copy

MOUSAVI S.J., POURAHMAD PEGAH, JAVID JAM AMENEH, POURHABIB YEKTA AZAM. SIMULATION OF ELECTRONIC PROPERTIES OF FERROELECTRIC PHASE OF PBTIO³. JOURNAL OF OPERATIONAL RESEARCH AND ITS APPLICATIONS (JOURNAL OF APPLIED MATHEMATICS)[Internet]. 2009;6(20):71-78. Available from: https://sid.ir/paper/164558/en

IEEE: Copy

S.J. MOUSAVI, PEGAH POURAHMAD, AMENEH JAVID JAM, and AZAM POURHABIB YEKTA, “SIMULATION OF ELECTRONIC PROPERTIES OF FERROELECTRIC PHASE OF PBTIO³,” JOURNAL OF OPERATIONAL RESEARCH AND ITS APPLICATIONS (JOURNAL OF APPLIED MATHEMATICS), vol. 6, no. 20, pp. 71–78, 2009, [Online]. Available: https://sid.ir/paper/164558/en

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