STRUCTURAL, ELECTRONIC AND VIBRATIONAL PROPERTIES OF BAHFO3 COMPOUND IN CUBIC PHASE BASED ON FIRST PRINCIPLES CALCULATIONS

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SHAFIEI GOL HEYDARALI; FAZELZADE MORTEZA

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Journal: Applied Chemistry Today Year:2016 | Volume:11 | Issue:38 Page(s): 35-50

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Title

STRUCTURAL, ELECTRONIC AND VIBRATIONAL PROPERTIES OF BAHFO3 COMPOUND IN CUBIC PHASE BASED ON FIRST PRINCIPLES CALCULATIONS

Author(s)

SHAFIEI GOL HEYDARALI | FAZELZADE MORTEZA | Issue Writer Certificate

Keywords

ELECTRONIC PROPERTIESQ1

VIBRATIONAL MODEQ2

POLARIZATIONQ2

DIELECTRICQ1

BAHFO3Q2

EFFECTIVE CHARGEQ2

Abstract

In this research, structural, electronic and vibrational properties of cubic BaHfO3 are investigated by using pseudopotential method, within the framework of density functional theory (DFT) and with two local density approximation (LDA) and generalized-gradient approximation (GGA). Implementation of calculations in quantum-espresso package shows that the band structure of BaHfO3 including a direct band gap of 3.67 eV and 3.88 eV at G point (center of reciprocal lattice) for LDA and GGA respectively which valence electrons of Ba atom play the most important role at the lowest bands and those of O atom at the top of the valence band and also, those of Hf atom at the bottom of the conduction band. Also, from the study of charge density contours is deduced that the bond formed between Ba and O atoms has ionic character, whereas the bond between Hf and O atoms has ionic-covalent character. The vibrational spectrum of BaHfO3 shows that the number of the vibrational bands at the range of 0-400 cm-1 is more than those of higher frequencies, and also, the most frequency degeneracies are devoted to G, R and M points which modes with the higher frequencies play the most important role in the optical behavior of crystal. Cubic symmetry of structure casing to be diagonalized DIELECTRIC (4.482) and POLARIZATION (22.392) tensors which are the dynamic response of material to external fields applied. The difference between the Born EFFECTIVE CHARGE of atoms participated (in compound) and those nominal ionic values confirms the results of the charge density calculations (based on the ionic-covalent character of BaHfO3).

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APA: Copy

SHAFIEI GOL, HEYDARALI, & FAZELZADE, MORTEZA. (2016). STRUCTURAL, ELECTRONIC AND VIBRATIONAL PROPERTIES OF BAHFO₃ COMPOUND IN CUBIC PHASE BASED ON FIRST PRINCIPLES CALCULATIONS. JOURNAL OF APPLIED CHEMISTRY, 11(38), 35-50. SID. https://sid.ir/paper/243294/en

Vancouver: Copy

SHAFIEI GOL HEYDARALI, FAZELZADE MORTEZA. STRUCTURAL, ELECTRONIC AND VIBRATIONAL PROPERTIES OF BAHFO₃ COMPOUND IN CUBIC PHASE BASED ON FIRST PRINCIPLES CALCULATIONS. JOURNAL OF APPLIED CHEMISTRY[Internet]. 2016;11(38):35-50. Available from: https://sid.ir/paper/243294/en

IEEE: Copy

HEYDARALI SHAFIEI GOL, and MORTEZA FAZELZADE, “STRUCTURAL, ELECTRONIC AND VIBRATIONAL PROPERTIES OF BAHFO₃ COMPOUND IN CUBIC PHASE BASED ON FIRST PRINCIPLES CALCULATIONS,” JOURNAL OF APPLIED CHEMISTRY, vol. 11, no. 38, pp. 35–50, 2016, [Online]. Available: https://sid.ir/paper/243294/en

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