中国物理B ›› 2017, Vol. 26 ›› Issue (11): 116103-116103.doi: 10.1088/1674-1056/26/11/116103
• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇 下一篇
Ab-initio investigation of AGeO3 (A=Ca, Sr) compounds via Tran–Blaha-modified Becke–Johnson exchange potential
Rasul Bakhsh Behram, M A Iqbal, Muhammad Rashid, M Atif Sattar, Asif Mahmood, Shahid M Ramay
- 1. Physics Department, University of the Punjab, Quaid-e-Azam Campus, Lahore 54590, Pakistan;
2. Allama Iqbal Open University, Regional Campus, Lahore 54590, Pakistan;
3. Department of Physics, School of Science, University of Management and Technology, Lahore 54590, Pakistan;
4. Department of Physics, COMSATS Institute of Information Technology, Islamabad 44000, Pakistan;
5. Department of Physics Simulation Lab, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan;
6. Chemical Engineering Department, College of Engineering, King Saud University, Riyadh 11451, Saudi Arabia;
7. Physics and Astronomy Department, College of Science, King Saud University, Riyadh 11451, Saudi Arabia
Ab-initio investigation of AGeO3 (A=Ca, Sr) compounds via Tran–Blaha-modified Becke–Johnson exchange potential
Rasul Bakhsh Behram1,2, M A Iqbal3, Muhammad Rashid4, M Atif Sattar5, Asif Mahmood6, Shahid M Ramay7
- 1. Physics Department, University of the Punjab, Quaid-e-Azam Campus, Lahore 54590, Pakistan;
2. Allama Iqbal Open University, Regional Campus, Lahore 54590, Pakistan;
3. Department of Physics, School of Science, University of Management and Technology, Lahore 54590, Pakistan;
4. Department of Physics, COMSATS Institute of Information Technology, Islamabad 44000, Pakistan;
5. Department of Physics Simulation Lab, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan;
6. Chemical Engineering Department, College of Engineering, King Saud University, Riyadh 11451, Saudi Arabia;
7. Physics and Astronomy Department, College of Science, King Saud University, Riyadh 11451, Saudi Arabia
摘要： We employ ab-initio calculations to analyze the mechanical, electronic, optical and also thermoelectric properties associated with AGeO3 (A=Ca, Sr) compounds. The full-potential linearized augmented plane wave (FP-LAPW) technique in the generalized gradient approximation (GGA-PBEsol) and the lately designed Tran-Blaha-modified Becke-Johnson exchange potential are utilized to examine the mechanical and optoelectronic properties respectively. To explore the thermoelectric quality, we use the semi-classical Boltzmann transport theory. The particular structural stabilities regarding AGeO3 (A=Ca, Sr) materials are validated simply by computations from the elastic constants. The energy band structural framework and the density of states are displayed to indicate indirect bandgap under ambient conditions. The particular computed optical attributes that reveal prospective optoelectronic applications are usually elucidated simply by studying ε1(0) and also Eg, which can be connected by means of Penn's design. The optical details uncover the actual suitability to power ranging products. Finally, the BoltzTraP code is executed to analyze the actual thermoelectric properties, which usually presents that the increase of internal temperatures can enhance the electric conductivity, thermal conductivity and also the power factor, whilst Seebeck coefficient decreases. Therefore, the studied materials will also be ideal for thermoelectric products to understand helpful option for alternative energy resources.
中图分类号: (Semiconductors)
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