Ab-initio prediction of temperature-dependent dielectric constants and curie temperatures of cubic phase perovskite materials

2021 ◽  
Author(s):  
Woon Ih Choi ◽  
Dae Jin Yang ◽  
Doh Won Jung ◽  
Won-Joon Son ◽  
Munbo Shim ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dielectric Constants ◽  
Cubic Phase ◽  
Temperature Dependent ◽  
Perovskite Materials ◽  
Ab Initio Prediction ◽  
Curie Temperatures

The Characteristics of Ferroelectric Sr0.4Ba0.6Nb2-xVxO6 Dielectrics

2008 ◽  
Vol 368-372 ◽  
pp. 136-139
Author(s):  
Yao Sheng Yang ◽  
Wen Cheng Tzou ◽  
Guan Hung Wu ◽  
Cheng Fu Yang ◽  
Chern Hwa Chen ◽  
...  
Keyword(s):  
Ceramic Material ◽  
Sintering Temperature ◽  
Dielectric Constants ◽  
Temperature Dependent ◽  
Dielectric Characteristics ◽  
Sem Micrographs ◽  
V2o5 Content ◽  
Large Influence ◽  
Curie Temperatures

In this study, it would be interesting to investigate ceramic material based on Sr0.4Ba0.6Nb2O6 composition, V2O5 was used to substitute Nb2O5 to form the compositions of Sr0.4Ba0.6Nb2-xVxO6, where 0 ≤ x ≤ 0.3. The prepared Sr0.4Ba0.6Nb2-xVxO6 ceramics were sintered from 1060oC to 1300oC, and the needed sintering temperatures were dependent on V2O5 content. The SEM micrographs showed that even 1220oC was used as the sintering temperature of Sr0.4Ba0.6Nb2O6 ceramics, the pores were still observed. The crystal intensities of some (h,k,l) planes, for example (3,2,0) and (5,5,0) planes, apparently increased with the increase of V2O5 content and slightly decreased with the increase of sintering temperatures. The temperature-dependent dielectric characteristics were measured from 25oC to 300oC at 1MHz as a function of sintering temperatures and V2O5 content. The studied results would show that the sintering temperatures and V2O5 content also had large influence on the maximum dielectric constants (revealed at Curie temperatures) and the temperature-dielectric curves of Sr0.4Ba0.6Nb2-xVxO6 ceramics.

scholarly journals Temperature-Dependent Properties of Molten Li2BeF4 Salt Using Ab Initio Molecular Dynamics

ACS Omega ◽  
2021 ◽  
Author(s):  
Khagendra Baral ◽  
Saro San ◽  
Ridwan Sakidja ◽  
Adrien Couet ◽  
Kumar Sridharan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Temperature Dependent ◽  
Temperature Dependent Properties

scholarly journals Ab initio based models for temperature-dependent magnetochemical interplay in bcc Fe-Mn alloys

2021 ◽  
Vol 103 (2) ◽  
Author(s):  
Anton Schneider ◽  
Chu-Chun Fu ◽  
Osamu Waseda ◽  
Cyrille Barreteau ◽  
Tilmann Hickel
Keyword(s):  
Ab Initio ◽  
Temperature Dependent

scholarly journals Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

2021 ◽  
Vol 125 (7) ◽  
pp. 4267-4276
Author(s):  
William Lafargue-Dit-Hauret ◽  
Camille Latouche ◽  
Stéphane Jobic
Keyword(s):  
Transition Metals ◽  
Ab Initio ◽  
Host Lattice ◽  
Redox Potentials ◽  
Ab Initio Prediction

scholarly journals Tetragonal–Cubic Phase Transition and Low-Field Dielectric Properties of CH3NH3PbI3 Crystals

Materials ◽  
2021 ◽  
Vol 14 (15) ◽  
pp. 4215
Author(s):  
Roxana E. Patru ◽  
Hamidreza Khassaf ◽  
Iuliana Pasuk ◽  
Mihaela Botea ◽  
Lucian Trupina ◽  
...  
Keyword(s):  
Dielectric Properties ◽  
Current Knowledge ◽  
Cubic Phase ◽  
Relaxation Processes ◽  
Temperature Dependent ◽  
Thermally Activated ◽  
Low Field ◽  
Conduction Mechanisms ◽  
Temperature Ranges ◽  
Nyquist Plots

The frequency and temperature dependence of dielectric properties of CH3NH3PbI3 (MAPI) crystals have been studied and analyzed in connection with temperature-dependent structural studies. The obtained results bring arguments for the existence of ferroelectricity and aim to complete the current knowledge on the thermally activated conduction mechanisms, in dark equilibrium and in the presence of a small external a.c. electric field. The study correlates the frequency-dispersive dielectric spectra with the conduction mechanisms and their relaxation processes, as well as with the different transport regimes indicated by the Nyquist plots. The different energy barriers revealed by the impedance spectroscopy highlight the dominant transport mechanisms in different frequency and temperature ranges, being associated with the bulk of the grains, their boundaries, and/or the electrodes’ interfaces.

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