Analysis of the ferroelectric phase transition inBaAl2O4by group theoretical methods and first-principles calculations

2002 ◽  
Vol 65 (6) ◽  
Author(s):  
H. T. Stokes ◽  
C. Sadate ◽  
D. M. Hatch ◽  
L. L. Boyer ◽  
M. J. Mehl
Keyword(s):  
Phase Transition ◽  
First Principles ◽  
Ferroelectric Phase Transition ◽  
Ferroelectric Phase ◽  
First Principles Calculations ◽  
Theoretical Methods

scholarly journals Ferroelectric phase transition of perovskite SnTiO3 based on the first principles

2016 ◽  
Vol 65 (23) ◽  
pp. 237101
Author(s):  
Ye Hong-Jun ◽  
Wang Da-Wei ◽  
Jiang Zhi-Jun ◽  
Cheng Sheng ◽  
Wei Xiao-Yong
Keyword(s):  
Phase Transition ◽  
First Principles ◽  
Ferroelectric Phase Transition ◽  
Ferroelectric Phase

scholarly journals The origin of the lattice thermal conductivity enhancement at the ferroelectric phase transition in GeTe

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Đorđe Dangić ◽  
Olle Hellman ◽  
Stephen Fahy ◽  
Ivana Savić
Keyword(s):  
Phase Transition ◽  
Thermal Conductivity ◽  
Phase Transitions ◽  
Thermoelectric Materials ◽  
Ferroelectric Phase Transition ◽  
Lattice Thermal Conductivity ◽  
Ferroelectric Phase ◽  
Structural Phase ◽  
High Symmetry ◽  
Structural Phase Transitions

AbstractThe proximity to structural phase transitions in IV-VI thermoelectric materials is one of the main reasons for their large phonon anharmonicity and intrinsically low lattice thermal conductivity κ. However, the κ of GeTe increases at the ferroelectric phase transition near 700 K. Using first-principles calculations with the temperature dependent effective potential method, we show that this rise in κ is the consequence of negative thermal expansion in the rhombohedral phase and increase in the phonon lifetimes in the high-symmetry phase. Strong anharmonicity near the phase transition induces non-Lorentzian shapes of the phonon power spectra. To account for these effects, we implement a method of calculating κ based on the Green-Kubo approach and find that the Boltzmann transport equation underestimates κ near the phase transition. Our findings elucidate the influence of structural phase transitions on κ and provide guidance for design of better thermoelectric materials.

Sign in / Sign up

Export Citation Format

Share Document