AB initio calculation of MeV2O5 thermoelectric properties
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CHUMAKOV, Yurii, TERMENTZIDIS, K., XIONG, Shiyun, POKROPIVNY, Alex V., SANTOS, Joao R., FERREIRA, I., VOLZ, S.. AB initio calculation of MeV2O5 thermoelectric properties. In: Materials Science and Condensed Matter Physics, Ed. 6, 11-14 septembrie 2012, Chișinău. Chișinău, Republica Moldova: Institutul de Fizică Aplicată, 2012, Editia 6, p. 77. ISBN 978-9975-66-290-1.
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Materials Science and Condensed Matter Physics
Editia 6, 2012
Conferința "Materials Science and Condensed Matter Physics"
6, Chișinău, Moldova, 11-14 septembrie 2012

AB initio calculation of MeV2O5 thermoelectric properties


Pag. 77-77

Chumakov Yurii1, Termentzidis K.1, Xiong Shiyun1, Pokropivny Alex V.1, Santos Joao R.2, Ferreira I.2, Volz S.1
 
1 Laboratoire d’Energe´tique Mole´culaire et Macroscopique, Combustion, UPR CNRS 288, Ecole Centrale Paris,
2 CENIMAT/I3N, Departamento de Ciência dos Materiais, and CEMOP/UNINOVA, Faculdade de Ciências e Tecnologia, FCT, Universidade Nova de Lisboa
 
Disponibil în IBN: 12 martie 2020


Rezumat

Vanadium oxides constitute a fascinating class of materials with outstanding physical and chemical properties. They are used in many technological applications such as electrical and optical switching devices, light detectors, critical temperature sensors, write–erase media. In our investigations amorphous samples of V2O5 were deposited without substrate heating and, after deposition, they were annealed at different temperatures for 2 hours. It was observed that the measured Seebeck coefficients at annealing temperatures of 573, 673, 773 K were equal to -148, 180, -218 μV/K respectively. In order to find materials with improved thermoelectric power, firstprinciples density functional theory, molecular dynamics and the Boltzmann transport equation [1] were used to calculate the thermal transport coefficients for MV2O5, (M = Cr, Ti, Na, Li). It is known that the V2O5 forms a crystalline layer-like structure, therefore Cr and Ti atoms were inserted in the layers whereas Na, Li atoms were intercalated between the layers of V2O5. We applied the ABINIT code [2] and the GGA approximation for the exchange-correlation potential. The electron-ion interactions were described with the norm-conserving pseudopotentials of the Troullier-Martins type. The plane-wave cut-off parameters were limited to 48 Ha. According to the tests, the number of k points in the irreducible Brillouin zone ranged from 400 to 600, which was enough to obtain a dense mesh of the energy eigenvalues. It was found a maximal value of Seebeck coefficient of 432 for NaV2O5. [1] G. K. H. Madsen, D. J. Singh. Comput. Phys. Commun. 175 (2006) 67. [2] X. Gonze et al. Comput. Mater. Sci. 25 (2002) 478.