First-principle calculations to investigate structural, electronic, optical, thermodynamic, and thermoelectric properties of ABO3 (A=Cs, Rb and B= Ta, Nb) compounds

2021 ◽  
Author(s):  
Saadi Berri ◽  
Nadir Bouarissa
Keyword(s):  
Thermoelectric Properties ◽  
First Principle ◽  
First Principle Calculations

Pressure induced excellent thermoelectric behavior in skutterudites CoSb3 and IrSb3

2019 ◽  
Vol 21 (2) ◽  
pp. 851-858 ◽  
Author(s):  
Xiuxian Yang ◽  
Zhenhong Dai ◽  
Yinchang Zhao ◽  
Wenchao Niu ◽  
Jianye Liu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
Transport Theory ◽  
First Principle ◽  
Boltzmann Transport ◽  
First Principle Calculations ◽  
Boltzmann Transport Theory

We have used first principle calculations together with Boltzmann transport theory to calculate the electronic structure and thermoelectric properties of CoSb3 and IrSb3.

First Principle Study of the optical and thermoelectric properties of tetragonal-silicene

2021 ◽  
Author(s):  
Niladri S Mondal ◽  
Subhadip Nath ◽  
Debnarayan Jana ◽  
Nanda Kumar Ghosh
Keyword(s):  
Thermoelectric Properties ◽  
First Principle ◽  
Two Dimensional ◽  
First Principle Calculations

We report the optical and thermoelectric properties of the two-dimensional Dirac material T-Silicene (TS) sheet and nanoribbons (NRs) by first-principle calculations. Both the optical and thermoelectric properties of TS can...

The mechanical, optoelectronic and thermoelectric properties of NiYSn (Y = Zr and Hf) alloys

2017 ◽  
Vol 31 (23) ◽  
pp. 1750170 ◽  
Author(s):  
Farida Hamioud ◽  
A. A. Mubarak
Keyword(s):  
Optical Properties ◽  
Thermoelectric Properties ◽  
Solar Heating ◽  
Charge Carriers ◽  
Standard Enthalpy Of Formation ◽  
First Principle ◽  
Shear Moduli ◽  
Text Type ◽  
Lattice Constants ◽  
First Principle Calculations

First-principle calculations are performed using DFT as implemented in Wien2k code to compute the mechanical, electronic, optical and thermoelectric properties of NiYSn (Y = Zr and Hf) alloys. The computed lattice constants, bulk modulus and cohesive energy of these alloys at 0 K and 0 GPa are performed. NiZrSn and NiHfSn are found to be anisotropic and elastically stable. Furthermore, both alloys are confirmed to be thermodynamically stable by the calculated values of the standard enthalpy of formation. The Young’s and shear moduli values show that NiZrSn seems to be stiffer than NiHfSn. The optical properties are performed using the dielectric function. Some beneficial optoelectronic applications are found as exposed in the optical spectra. Moreover, the alloys are classified as good insulators for solar heating. The thermoelectric properties as a function of temperature are computed utilizing BoltzTrap code. The major charge carriers are found to be electrons and the alloys are classified as [Formula: see text]-type doping alloys.

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