First-principles calculations of electrical properties, structure, and phase transition of K1−xNaxNbO3 solid solutions
文献情報
Dong Yang, Qizhen Chai, Lingling Wei, Xiaolian Chao, Zupei Yang
The structure, total energy and orthorhombic as well as tetragonal electronic properties of K1−xNaxNbO3 (KNN) as a function of Na concentration were studied with first principles calculations. When the Na content of KNN was gradually increased the orthogonal phase transformation occurred, which produced an enhanced piezoelectric response of the tetragonal KNN. This result proved that the high d33 originated from the phase transition. The corresponding calculations reveal that the change of Nb–O bond length is the origin of distortion of Nb–O octahedral and phase transition. In addition, the calculations observed an unusual high peak of the KNN piezoelectric parameter, which showed the same trend as the experimental results.
関連文献
Excimer formation by interstrand stacked pyrenes
Simon M. Langenegger, Robert Häner
DOI: 10.1039/B412831A
Zeolitenanoparticles with immobilized metal ions: isolation and MALDI-TOF-MS/MS identification of phosphopeptides
Yahong Zhang, Xijuan Yu, Xiaoyan Wang, Wei Shan, Pengyuan Yang, Yi Tang
DOI: 10.1039/B411336E
From atactic to isotactic CO/p-methylstyrenecopolymer by proper modification of Pd(ii) catalysts bearing achiral α-diimines
Barbara Binotti, Carla Carfagna, Cristiano Zuccaccia, Alceo Macchioni
DOI: 10.1039/B411214H
Coordination polymers based on square planar Co(ii) node and linear spacer: solvent-dependent pseudo-polymorphism and an unprecedented interpenetrating structure containing both 2D and 3D topological isomers
Dong Mok Shin, In Su Lee, Young Keun Chung, Myoung Soo Lah
DOI: 10.1039/B210320F
A new route to fullerene substituted phenylalanine derivatives
Jianzhong Yang, Andrew R. Barron
DOI: 10.1039/B411118D
Direct intramolecular arylation of unactivated arenes: application to the synthesis of aporphine alkaloids
Marc Lafrance, Nicole Blaquière, Keith Fagnou
DOI: 10.1039/B410394G
NMR and ion selective electrode studies of hydraphile channels correlate with biological activity in E. coli and B. subtilis
W. Matthew Leevy, Michelle E. Weber, Paul H. Schlesinger
DOI: 10.1039/B413588A
Chiral self-dimerization of vanadium complexes on a SiO2 surface: the first heterogeneous catalyst for asymmetric 2-naphthol coupling
Mizuki Tada, Toshiaki Taniike, Lakshmi M. Kantam, Yasuhiro Iwasawa
DOI: 10.1039/B410307F
Iron(iii) salen-type catalysts for the cross-coupling of aryl Grignards with alkyl halides bearing β-hydrogens
Robin B. Bedford, Duncan W. Bruce, Robert M. Frost, John W. Goodby, Michael Hird
DOI: 10.1039/B413790F
Facile protocol for the highly regioselective and stereodivergent synthesis of substituted bishomoallylic alcohols from esters
Martin Oestreich, Fernando Sempere-Culler
DOI: 10.1039/B315758J
こちらもおすすめ
環戊烷-1,3-二甲酸甲酯はどのように合成されますか?
環戊烷-1,3-二甲酸甲酯は、環戊烷と塩酸によるヒンデンブルク反応を経由して合成されます。この反応では、環戊烷が塩酸と作用し、1,3-ジカルボキシ基が導入されま...
4-メトキシ-1,2,3-スチアゼ-3,5-ジオンとは何ですか?
4-メトキシ-1,2,3-スチアゼ-3,5-ジオンは、CAS番号107843-77-6の化合物で、(E)-ベンジル3-(3,4-ジヒドロキシフェニル) acry...
プロスタグランジンA2について「に適用される法規ガイドラインは何ですか?'
プロスタグランジンA2 (CAS番号: 41691-92-3) は、化学物質の安全管理に関する規制として、GHS (危険物質の国際的ハザード分類・ラベル付けシス...
4-アミノ-1-ナフタレン sulfonic 酸についての物理化学的性質は何ですか?
4-アミノ-1-ナフタレン sulfonic 酸のCAS番号は84-86-6です。この化合物は結晶性で、分子量は212.15 g/molです。アルコールや水など...
N-GlcNAc-生物素を取り扱う際の実験室安全事項は何ですか?
N-GlcNAc-生物素は吸収性があり、皮膚や目への接触を避けることが重要です。PPE(個体保護具)は使用し、ドラフトチャンバーは必要に応じて使用します。漏洩時...
3-アミノメチルフローラノピペリジン-1-カルボニル酸テルブチルエステルとは何ですか?
CAS番号1209781-11-2の3-アミノメチルフローラノピペリジン-1-カルボニル酸テルブチルエステルは、有機化合物の一種で、化学式はC10H17FNO3...
6-溴-1-甲基-1H-ベンゾ[d][1,2,3]三氮唑はどのように合成されますか?
6- bromo-1-methyl-1H-benzotriazoleは、ブロモフリオリンと1-メチル-1H-ベンゾ[d][1,2,3]三氮唑の反応により合成され...
4-硫代尿苷はどのように合成されますか?
4-硫代尿苷は、尿素とD-リボシルヒドロキシアルデヒドを用いてスルホン化反応を経て合成されます。通常は塩酸ヒドロキシチオニルスルホン酸などの触媒を使用し、選択性...
ブレインナトリユリックペプチド32ラットとは何ですか?
ブレインナトリユリックペプチド32ラット(CAS番号: 133448-20-1)は、心臓で作られるホルモンの一つで、心不全の診断や予後評価に使用されます。
1-(3-氮杂啶)-4-羟基哌啶双盐酸盐の物理化学的性質は何ですか?
CAS番号810680-60-5の1-(3-氮杂啶)-4-羟基哌啶双盐酸盐は、白色の結晶性粉末である。分子量は360.84 g/molで、水に溶けやすい。反応活...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![N-[(5,6-Dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methyl-1H-pyrazol-4-yl)-2-(4-morpholinyl)-9H-purin-6-amine structure N-[(5,6-Dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methyl-1H-pyrazol-4-yl)-2-(4-morpholinyl)-9H-purin-6-amine structure](https://static.chemtradehub.com/structs/238/2387704-62-1-25f4.webp)

![N,N'-1,2-Ethanediylbis[2-(vinylsulfonyl)acetamide] structure N,N'-1,2-Ethanediylbis[2-(vinylsulfonyl)acetamide] structure](https://static.chemtradehub.com/structs/667/66710-66-5-b556.webp)

