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Paper Information

Journal:   JOURNAL OF APPLIED CHEMISTRY   SPRING 2016 , Volume 11 , Number 38; Page(s) 35 To 50.
 
Paper: 

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

 
 
Author(s):  SHAFIEI GOL HEYDARALI, FAZELZADE MORTEZA
 
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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).

 
Keyword(s): ELECTRONIC PROPERTIES, VIBRATIONAL MODE, POLARIZATION, DIELECTRIC, BAHFO3, EFFECTIVE CHARGE
 
 
References: 
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Citations: 
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APA: Copy

SHAFIEI GOL, H., & FAZELZADE, M. (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. https://www.sid.ir/en/journal/ViewPaper.aspx?id=511140



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. 2016 [cited 2021July28];11(38):35-50. Available from: https://www.sid.ir/en/journal/ViewPaper.aspx?id=511140



IEEE: Copy

SHAFIEI GOL, H., FAZELZADE, M., 2016. STRUCTURAL, ELECTRONIC AND VIBRATIONAL PROPERTIES OF BAHFO3 COMPOUND IN CUBIC PHASE BASED ON FIRST PRINCIPLES CALCULATIONS. JOURNAL OF APPLIED CHEMISTRY, [online] 11(38), pp.35-50. Available: https://www.sid.ir/en/journal/ViewPaper.aspx?id=511140.



 
 
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