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
Recent advancements towards the green synthesis of carbon quantum dots as an innovative and eco-friendly solution for metal ion sensing and monitoring
Jyoti Dhariwal, Gyandshwar K. Rao, Dipti Vaya
DOI: 10.1039/D3SU00375B
Recovery of anthocyanins from Eugenia spp. fruit peels: a comparison between heat- and ultrasound-assisted extraction
M. Beatriz P. P. Oliveira
DOI: 10.1039/D3FB00115F
Bias switchable narrowband/broadband NIR organic photodetector fabricated with a scalable technique
Lai-Hung Lai, Wei-Hsiang Lin, Chin-Chuan Hsieh, Maria Antonietta Loi
DOI: 10.1039/D3LF00089C
Elucidating multiple reaction pathways for the degradation of antibiotics in water by a self-active single-atom zinc catalyst on biochar
Jieming Yuan, Yunkyoung Han, Krishnamoorthy Sathiyan, Virender K. Sharma, Abdol Hadi Mokarizadeh, Mesfin Tsige, Jiechao Jiang, Xingmao Ma
DOI: 10.1039/D3SU00265A
New sources of genipin-rich substances for crosslinking future manufactured bio-based materials
Maryam Nejati, Yuan Fang, Boyang Guo, Amparo Jiménez-Quero, Antonio J. Capezza, Marcos A. Sabino
DOI: 10.1039/D3SU00303E
Direct re-lithiation strategy for spent lithium iron phosphate battery in Li-based eutectic using organic reducing agents
Tanongsak Yingnakorn, Jennifer Hartley, Jason S. Terreblanche, Chunhong Lei, Andrew P. Abbott
DOI: 10.1039/D3SU00237C
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.











![Ethyl 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoate structure Ethyl 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoate structure](https://static.chemtradehub.com/structs/137/1373423-53-0-496a.webp)


