High-pressure dielectric behavior of BaMoO<sub>4</sub>: a combined experimental and theoretical study

Qin, Tianru; Wang, Qinglin; Wang, Li; Yan, Huacai; Liu, Cailong; Han, Yonghao; Ma, Yanzhang; Chen, Gao

doi:10.1039/c6cp06323c

Cited by 19 publications

(10 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Tan d is proportional to the energy absorbed from the electric field in a complete polarization cycle, and it determines the mechanism of the conduction and dielectric relaxation. 36 The peaks in the tan d-f plots of BaH 2 exhibit distributions of Debye-like relaxation processes. In addition, in the high pressure region, such as at 11.2 GPa, two peaks appeared for the frequency dependency of tan d, which are due to H À dipole Maxwell-Wagner (M-W) relaxation.…”

Section: Resultsmentioning

confidence: 97%

Hydride ion (H⁻) transport behavior in barium hydride under high pressure

Zhang

Wang

et al. 2018

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

Hydride ions (H-) have an appropriate size for fast transport, which makes the conduction of H- attractive. In this work, the H- transport properties of BaH2 have been investigated under pressure using in situ impedance spectroscopy measurements up to 11.2 GPa and density functional theoretical calculations. The H- transport properties, including ionic migration resistance, relaxation frequency, and relative permittivity, change significantly with pressure around 2.3 GPa, which can be attributed to the structural phase transition of BaH2. The ionic migration barrier energy of the P63/mmc phase decreases with pressure, which is responsible for the increased ionic conductivity. A huge dielectric constant at low frequencies is observed, which is related to the polarization of the H- dipoles. The current study establishes general guidelines for developing high-energy storage and conversion devices based on hydride ion transportation.

show abstract

Section: Resultsmentioning

confidence: 97%

Hydride ion (H⁻) transport behavior in barium hydride under high pressure

Zhang

Wang

et al. 2018

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

“…Finally, it is necessary to compare the results of SrMoO 4 with CaMoO 4 and BaMoO 4 , which has different metal cations (the radius of Ca 2+ , Sr 2+ , and Ba 2+ are 1.12, 1.26 and 1.42 Å, respectively). , On the one hand, the contribution of the grain and grain boundary to the electrical transport is different. For CaMoO 4 , the grain boundaries dominant the electronic transport process, which is reconstructed under compression.…”

Section: Resultsmentioning

confidence: 99%

“…High pressure as a powerful thermodynamic variable is an important tool to discover new structures and properties of materials. , Pressure-induced phase transition directly affects the dielectric properties of materials. − The interaction between ions, distribution of bound charge, polarization, and relaxation of these ions under external electric field are fundamental issues of structures. The systematic research on dielectric properties under high pressure will be beneficial for optimizing the performance and exploring the potential application of materials.…”

Section: Introductionmentioning

confidence: 99%

Effect of High Pressure on the Dielectric Properties of SrMoO₄

et al. 2020

Self Cite

View full text Add to dashboard Cite

In situ impedance measurement and first-principles calculations have been performed to investigate the effect of high pressure (up to 35.5 GPa) on the dielectric properties of SrMoO4. It is found that the carrier transport process is dominated by the grains, and the variation in resistance under compression is related to the change in activation energy. The relative permittivity of the tetragonal phase of SrMoO4 is stable below 7.0 GPa and has stable electrical storage capacity as well. However, the electron localization around O atoms in the monoclinic phase is enhanced with the increase in pressure, resulting in a decreased relative permittivity. A typical dielectric loss by electronic conduction of SrMoO4 is also presented. After unloading pressure, the dielectric loss of the low-frequency region is significantly reduced. Besides, the dielectric performance of SrMoO4 is effectively optimized by pressure. This study will provide a theoretical and experimental basis for the design and modification of other related ABO4-type materials for dielectric devices.

show abstract

“…35 Qin et al used DFT combined with PBE functional to give support to experimental results about the dielectric improvement as a function of pressure. 36 Sczancoski and coworkers reported a combined experimental and DFT study with B3LYP hybrid functional, to explain the optical properties of BaMoO4 obtained by a coprecipitation method in the presence of polyethylene glycol. 37…”

Section: Probe Systemmentioning

confidence: 99%

Computational procedure to an accurate DFT simulation to solid state systems

Gomes

Fabris

Ferrer

et al. 2019

Computational Materials Science

View full text Add to dashboard Cite

The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in computational infrastructure and software development to perform such computational simulations. Although several studies have shown that the characteristics of certain classes of materials can be represented with great precision, it is still necessary to improve the methods and strategies in order to achieve more realistic computational modeling. In the present work, strategies are reported in a systematic way for the accurate representation of crystalline systems. The crystalline compound chosen for the study as a case test was BaMoO4, both because of its potential technological application and because of the low accuracy of the simulations previously reported in the literature. The computational models were carried out with the B3LYP and WC1LYP functionals selected from an initial set containing eight hybrid functionals in conjunction with an all-electron basis set. Two different strategies were applied for improving the description of the initial models, both involving atomic basis set optimization and Hartree-Fock exchange percentage adjustment. The results obtained with the two strategies show a precision of structural parameters, band gap energy, and vibrational properties never before presented in theoretical studies of BaMoO4. Finally, a flowchart of good calculation practices is elaborated. This can be of great value for the organization and conduction of calculations in new research.

show abstract

High-pressure dielectric behavior of BaMoO₄: a combined experimental and theoretical study

Cited by 19 publications

References 33 publications

Hydride ion (H⁻) transport behavior in barium hydride under high pressure

Hydride ion (H⁻) transport behavior in barium hydride under high pressure

Effect of High Pressure on the Dielectric Properties of SrMoO₄

Computational procedure to an accurate DFT simulation to solid state systems

Contact Info

Product

Resources

About

High-pressure dielectric behavior of BaMoO4: a combined experimental and theoretical study

Cited by 19 publications

References 33 publications

Hydride ion (H−) transport behavior in barium hydride under high pressure

Hydride ion (H−) transport behavior in barium hydride under high pressure

Effect of High Pressure on the Dielectric Properties of SrMoO4

Computational procedure to an accurate DFT simulation to solid state systems

Contact Info

Product

Resources

About

High-pressure dielectric behavior of BaMoO₄: a combined experimental and theoretical study

Hydride ion (H⁻) transport behavior in barium hydride under high pressure

Hydride ion (H⁻) transport behavior in barium hydride under high pressure

Effect of High Pressure on the Dielectric Properties of SrMoO₄