Zobrazeno 1 - 10
of 165
pro vyhledávání: '"John R. Hardy"'
Publikováno v:
Chemistry of Materials. 18:3878-3882
The giant-dielectric-constant material CaCu3Ti4O12 (CCTO) has been synthesized by pyrolyzing an organic solution containing stoichiometric amounts of the metal cations, which is done at lower temperature and shorter reaction time than the conventiona
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8ce49c96dab2f24b70a29619d85d4a14
https://doi.org/10.1021/cm060836m
https://doi.org/10.1021/cm060836m
Publikováno v:
Materials Research Bulletin. 41:667-673
Attempts to synthesize the hypothetical anhydrous fluoroperovskite NaCdF 3 , which has been predicted to be stable, resulted instead in a hydrated fluoride of nominal composition NaCdF 3 ·3H 2 O. It decomposes to sodium fluoride, cadmium fluoride, a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::525bcadb8d24b71bfa487908a91ddb66
https://doi.org/10.1016/j.materresbull.2005.07.015
https://doi.org/10.1016/j.materresbull.2005.07.015
Publikováno v:
The Journal of Chemical Physics. 119:2812-2819
Frequency and temperature dependences of dielectric permittivity and electric modulus of pure and Ba-doped Bi2Ti4O11 were studied in the ranges of 10−1–106 Hz and −150–350 °C, respectively. We found that the antiferroelectric phase transitio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::24077dfafa4475d353211158b004336b
https://doi.org/10.1063/1.1587685
https://doi.org/10.1063/1.1587685
Autor:
Chun-Gang Duan, Mengjun Bai, Wai-Ning Mei, John R. Hardy, Stephen Ducharme, Wei-Guo Yin, Jianjun Liu
Publikováno v:
Journal of Physics: Condensed Matter. 15:3805-3811
We report our first-principles studies on the linear and non-linear optical properties of ferroelectric polyvinylidene fluoride crystal. Calculated values of the refractive indices agree well with experiments. As regards the second-harmonic-generatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3814e516982000f67c36b9f950ff45c8
https://doi.org/10.1088/0953-8984/15/22/314
https://doi.org/10.1088/0953-8984/15/22/314
Publikováno v:
Europhysics Letters (EPL). 61:81-87
The electronic structure and band symmetries of the ferroelectric phase of poly (vinylidene fluoride) (PVDF) are studied by using the first-principles density-functional method. Our calculated results agree well with the angle-resolved photoemission
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::141ade1ec3663723cd15e7fef639dedd
https://doi.org/10.1209/epl/i2003-00248-2
https://doi.org/10.1209/epl/i2003-00248-2
Publikováno v:
The Journal of Chemical Physics. 116:3864-3869
Structural phase transitions in Ca2SiO4 and Sr2SiO4 are investigated by molecular dynamics simulations. The simulations are based on the potentials calculated from the Gordon–Kim modified electron gas formalism extended to molecular ions. We succes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c14172a9fdcf024622d8d9a67bb7befc
https://doi.org/10.1063/1.1446043
https://doi.org/10.1063/1.1446043
Publikováno v:
Journal of Physics and Chemistry of Solids. 63:409-414
Structural phase transition in AgNO 3 at high temperature is simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon–Kim modified electron-gas formalism extended to molecular ionic crystals. AgNO 3 tr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8b7f1d7b0945a5a7ed503b277644382f
https://doi.org/10.1016/s0022-3697(01)00146-9
https://doi.org/10.1016/s0022-3697(01)00146-9
Publikováno v:
Journal of Solid State Chemistry. 163:294-299
Order–disorder structural phase transitions in alkali perchlorates M ClO 4 ( M =Na, K, Rb, Cs) are investigated using molecular dynamics simulation. The potentials in the simulations are based on the Gordon–Kim modified electron gas formalism ext
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e7c56e9a7a74aee8f77723dc24cd4b4f
https://doi.org/10.1006/jssc.2001.9411
https://doi.org/10.1006/jssc.2001.9411
Publikováno v:
Materials Research Bulletin. 36:2035-2041
The phase transition in TlN 3 is simulated based on the potentials calculated from the Gordon-Kim modified electron gas model extended to ion molecular crystals. It is found that TlN 3 transforms into a cubic CsCl structure at high temperature due to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::30a4da607dc17aaed80c03e77572f76b
https://doi.org/10.1016/s0025-5408(01)00680-8
https://doi.org/10.1016/s0025-5408(01)00680-8
Publikováno v:
Journal of Physics: Condensed Matter. 13:8189-8195
We report our studies on the electronic structure and linear and nonlinear optical (NLO) properties of KNbO3 using a first-principles method in the local density approximation (LDA). The calculated results for the refractive indices and second-harmon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4609e693aa90d9b17f33a8604c304c13
https://doi.org/10.1088/0953-8984/13/35/323
https://doi.org/10.1088/0953-8984/13/35/323