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First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO<sub>3</sub>)<sub>2</sub>Materials for Naval SONAR
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作者 Owolabi Joshua Adeyemi Gidado Mohammed Mawashi +2 位作者 Alhassan Shuaibu Bamikole Johnson Akinade Ugbe Raphael Ushiekpan 《Journal of Applied Mathematics and Physics》 2019年第2期271-280,共10页
First principle calculation within the Density Functional Theory (DFT) and Density Functional Perturbation Theory (DFPT) using Local Density Approximation as implemented in Quantum ESPRESSO has been significantly used... First principle calculation within the Density Functional Theory (DFT) and Density Functional Perturbation Theory (DFPT) using Local Density Approximation as implemented in Quantum ESPRESSO has been significantly used to investigate the structural and Piezoelectric, properties of Perovskite ZrTi(PbO3)2. From structural properties calculation, the ground state total energy of -2417.12 eV has been obtained which led to an equilibrium lattice constant of a= 5.620&#197;for ZrTi(PbO3)2. Our obtained optimized atomic positions and atomic effective charge shows that the optimized ZrTi(PbO3)2 is stable and the Piezoelectric stress tensor is calculated using Berry-phase approach within density functional perturbation theory (DFPT). From our calculation, we have obtained the stress tensor elements with values of d1,5 = 6.81, d3,1 = 1.69, and d3,3 = 6.18, which is in agreement with the values obtained for tetragonal PbTiO3. 展开更多
关键词 STRUCTURAL Properties perovskite zrti(pbo3)2 density functional theory (dft) density functional Perturbation theory (DFPT) Local density Approximation (LDA)
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DFT calculation on p-xylene sensing mechanism of (C_(4)H_(9)NH_(3))_(2)PbI_(4) single crystal based on physisorption 被引量:2
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作者 Meng-Ya Zhu Ping He +4 位作者 Xue-Li Yang Guang-Ze Hui Cheng-Chun Tang Guo-Feng Pan Li-Jian Bie 《Rare Metals》 SCIE EI CAS CSCD 2021年第6期1571-1577,共7页
P-xylene(p-C_(8)H_(10))is extremely harmful and dangerous to human health due to high toxicity and strong carcinogenicity.Exploring sensitive material to effectively detect p-xylene is of importance.In this paper,pero... P-xylene(p-C_(8)H_(10))is extremely harmful and dangerous to human health due to high toxicity and strong carcinogenicity.Exploring sensitive material to effectively detect p-xylene is of importance.In this paper,perovskite single crystal(C_(4)H_(9)NH_(3))_(2)PbI_(4) has been successfully synthesized via solution method.The obtained product was analyzed by single crystal X-ray diffraction.With the space group Pbca,orthorhombic(C_(4)H_(9)NH_(3))_(2)PbI_(4) layered perovskite structure consists of an extended two-dimensional network of corner-sharing PbI_(6) octahedron.Single layer perovskite sheets of distorted PbI_(6) octahedron alternated with protonated n-butylammonium cation bilayers,which offers many advantages and provides the possibility of forming a gas sensor device based on the change of resistances.Density functional theory(DFT)simulations regarding the adsorption energy revealed that this organicinorganic hybrid perovskite compound has excellent selectivity toward p-xylene compared with other gases including C_(2)H_(5)OH,C_(6)H_(6),CH_(2)Cl_(2),HCHO,CH_(3)COCH_(3) and C_(7)H_(8).The calculation of electron density,density of states and electron density difference showed the sensing mechanism of p-C_(8)H_(10) is mainly derived from physical adsorption-desorption in view of electron transfer. 展开更多
关键词 perovskite single crystal(C_(4)H_(9)NH_(3))_(2)PbI_(4) p-xylene gas sensor density functional theory(dft)calculation Physical adsorption-desorption mechanism
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