Temperature dependent diffuse reflectance spectroscopy measurements were carried out on polycrystalline samples of BaTiO3 across the tetragonal to cubic structural phase transition temperature (TP). The values of various optical parameters such as band gap (Eg), Urbach energy (Eu), and Urbach focus (E0) were estimated in the temperature range of 300 K to 480 K. It was observed that with increasing temperature, Eg decreases and shows a sharp anomaly at TP. First principle studies were employed in order to understand the observed change in Eg due to the structural phase transition. Near TP, there exist two values of E0, suggesting the presence of electronic heterogeneity. Further, near TP, Eu shows metastability, i.e., the value of Eu at temperature T is not constant but is a function of time (t). Interestingly, it is observed that the ratio of Eu (t=0)/Eu (t = tm), almost remains constant at 300 K (pure tetragonal phase) and at 450 K (pure cubic phase), whereas this ratio decreases close to the transition temperature, which confirms the presence of electronic metastability in the pure BaTiO3. The time dependence of Eu, which also shows an influence of the observed metastability can be fitted with the stretched exponential function, suggesting the presence of a dynamic heterogeneous electronic disorder in the sample across TP. First principle studies suggest that the observed phase coexistence may be due to a very small difference between the total cohesive energy of the tetragonal and the cubic structure of BaTiO3. The present work implies that the optical studies may be a sensitive probe of disorder/heterogeneity in the sample.
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14 August 2017
Research Article|
August 14 2017
Electronic and optical properties of BaTiO3 across tetragonal to cubic phase transition: An experimental and theoretical investigation
Vikash Mishra;
Vikash Mishra
1
Material Research Laboratory, Discipline of Physics and MEMS, Indian Institute of Technology
, Indore 453552, India
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Archna Sagdeo;
Archna Sagdeo
2
Indus Synchrotron Utilization Division, Raja Ramanna Center for Advanced Technology
, Indore 452013, India
3
Homi Bhabha National Institute, Training School Complex
, Anushakti Nagar, Mumbai 400094, India
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Vipin Kumar;
Vipin Kumar
4
Computational Material Science Laboratory, S. V. National Institute of Technology
, Surat 395007, India
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M. Kamal Warshi;
M. Kamal Warshi
1
Material Research Laboratory, Discipline of Physics and MEMS, Indian Institute of Technology
, Indore 453552, India
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Hari Mohan Rai
;
Hari Mohan Rai
1
Material Research Laboratory, Discipline of Physics and MEMS, Indian Institute of Technology
, Indore 453552, India
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S. K. Saxena
;
S. K. Saxena
1
Material Research Laboratory, Discipline of Physics and MEMS, Indian Institute of Technology
, Indore 453552, India
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Debesh R. Roy;
Debesh R. Roy
4
Computational Material Science Laboratory, S. V. National Institute of Technology
, Surat 395007, India
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Vinayak Mishra;
Vinayak Mishra
5
Computational Analysis Division, Bhabha Atomic Research Centre
, Autonagar, Visakhapatnam 530012, India
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Rajesh Kumar
;
Rajesh Kumar
1
Material Research Laboratory, Discipline of Physics and MEMS, Indian Institute of Technology
, Indore 453552, India
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P. R. Sagdeo
P. R. Sagdeo
a)
1
Material Research Laboratory, Discipline of Physics and MEMS, Indian Institute of Technology
, Indore 453552, India
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a)
Author to whom correspondence should be addressed: [email protected]
J. Appl. Phys. 122, 065105 (2017)
Article history
Received:
March 07 2017
Accepted:
July 27 2017
Citation
Vikash Mishra, Archna Sagdeo, Vipin Kumar, M. Kamal Warshi, Hari Mohan Rai, S. K. Saxena, Debesh R. Roy, Vinayak Mishra, Rajesh Kumar, P. R. Sagdeo; Electronic and optical properties of BaTiO3 across tetragonal to cubic phase transition: An experimental and theoretical investigation. J. Appl. Phys. 14 August 2017; 122 (6): 065105. https://doi.org/10.1063/1.4997939
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