利用第一性原理密度泛函理论,计算了不同浓度Y掺杂Ba Ti O3的电子结构和光学性质.计算结果表明:掺杂Y元素后,体系的禁带宽度增大,能态密度向低能方向移动,费米能级进入导带,体现出n型半导体的特征,改善了Ba Ti O3的导电性.在光学性质上...利用第一性原理密度泛函理论,计算了不同浓度Y掺杂Ba Ti O3的电子结构和光学性质.计算结果表明:掺杂Y元素后,体系的禁带宽度增大,能态密度向低能方向移动,费米能级进入导带,体现出n型半导体的特征,改善了Ba Ti O3的导电性.在光学性质上,无入射光情况下的纯Ba Ti O3静态介电常数值为4.69,掺杂后静态介电常数改变比较大,尤其是高浓度掺杂后远远大于纯Ba Ti O3,这意味着其可能是一种新的介电材料.掺杂后,体系的能量损失峰明显向低能区移动,随着掺杂浓度的增大,能量损失强度也有所增加.展开更多
Ba（Zr, Ti）O3is a lead-free relaxor ferroelectric. Using the first-principles method, the ferroelectric dipole moments for pure BaTiO3 and Ba（Zr, Ti）O3supercells are studied. All possible ion configurations of Ba Z...Ba（Zr, Ti）O3is a lead-free relaxor ferroelectric. Using the first-principles method, the ferroelectric dipole moments for pure BaTiO3 and Ba（Zr, Ti）O3supercells are studied. All possible ion configurations of Ba Zr0.5Ti0.5O3 and Ba Zr0.25Ti0.75O3 are constructed in a 2 × 2 × 2 supercell. For the half-substituted case, divergence of ferroelectric properties is found from these structures, which greatly depends on the arrangements of Ti and Zr ions. Thus our results provide a reasonable explanation to the relaxor behavior of Ba（Zr, Ti）O3. In addition, a model based on the thermal statistics gives the averaged polarization for Ba（Zr, Ti）O3, which depends on the temperature of synthesis. Our result is helpful to understand and tune the relaxor ferroelectricity of lead-free Ba（Zr, Ti）O3.展开更多
Ba0.6Sr0.4TiO3 (BST) thin films were fabricated on Pt coated Si (100) substrates by sol-gel techniques with molar ratio of (Ba+Sr) to Ti changing from 0.76 to 1.33. The effect of (Ba+Sr)/Ti ratio deviating from the st...Ba0.6Sr0.4TiO3 (BST) thin films were fabricated on Pt coated Si (100) substrates by sol-gel techniques with molar ratio of (Ba+Sr) to Ti changing from 0.76 to 1.33. The effect of (Ba+Sr)/Ti ratio deviating from the stoichiometry on microstructure, grain growth, dielectric and tunable properties of BST thin films were investigated. TiO2 and (Ba,Sr)2TiO4 were found as a second phase at the ratios of 0.76 and 1.33, respectively. The variation of the ratio reveals more significant effect on the grain size in B-site rich samples than that in A-site rich samples. The dissipation factor decreases rapidly from 0.1 to 0.01 at 1 MHz with decreasing (Ba+Sr)/Ti ratio. The tunability increases with decreasing ratio from 1.33 to 1.05, and then decreases with decreasing ratio from 1.05 to 0.76. The film with (Ba+Sr)/Ti ratio of 1.05 has a maximum tunability of 32% and a dissipation factor of 0.03 at 1 MHz.展开更多
This paper investigates the lowest-energy structures, stabilities and electronic properties of （BAs）n clusters （n=1- 14） by means of the density-functional theory. The results show that the lowest-energy structure...This paper investigates the lowest-energy structures, stabilities and electronic properties of （BAs）n clusters （n=1- 14） by means of the density-functional theory. The results show that the lowest-energy structures undergo a structural change from two-dimensional to three-dimensional when n ： 4. With the increase of the cluster size （n=6）, the （BAs）n clusters tend to adopt cage-like structures, which can be considered as being built from B2As2 and six-membered rings with B-As bond alternative arrangement. The binding energy per atom, second-order energy differences, vertical electron affinity and vertical ionization potential are calculated and discussed. The caculated HOMO-LUMO gaps reveal that the clusters have typical semiconductor characteristics. The analysis of partial density of states suggests that there are strong covalence and molecular characteristics in the clusters.展开更多
文摘利用第一性原理密度泛函理论,计算了不同浓度Y掺杂Ba Ti O3的电子结构和光学性质.计算结果表明:掺杂Y元素后,体系的禁带宽度增大,能态密度向低能方向移动,费米能级进入导带,体现出n型半导体的特征,改善了Ba Ti O3的导电性.在光学性质上,无入射光情况下的纯Ba Ti O3静态介电常数值为4.69,掺杂后静态介电常数改变比较大,尤其是高浓度掺杂后远远大于纯Ba Ti O3,这意味着其可能是一种新的介电材料.掺杂后,体系的能量损失峰明显向低能区移动,随着掺杂浓度的增大,能量损失强度也有所增加.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51322206 and 11274060)the Natural Science Foundation of Jiangsu ProvinceChina(Grant No.15KJB140009)
文摘Ba（Zr, Ti）O3is a lead-free relaxor ferroelectric. Using the first-principles method, the ferroelectric dipole moments for pure BaTiO3 and Ba（Zr, Ti）O3supercells are studied. All possible ion configurations of Ba Zr0.5Ti0.5O3 and Ba Zr0.25Ti0.75O3 are constructed in a 2 × 2 × 2 supercell. For the half-substituted case, divergence of ferroelectric properties is found from these structures, which greatly depends on the arrangements of Ti and Zr ions. Thus our results provide a reasonable explanation to the relaxor behavior of Ba（Zr, Ti）O3. In addition, a model based on the thermal statistics gives the averaged polarization for Ba（Zr, Ti）O3, which depends on the temperature of synthesis. Our result is helpful to understand and tune the relaxor ferroelectricity of lead-free Ba（Zr, Ti）O3.
基金Project (50332030) supported by the National Natural Science Foundation of China
文摘Ba0.6Sr0.4TiO3 (BST) thin films were fabricated on Pt coated Si (100) substrates by sol-gel techniques with molar ratio of (Ba+Sr) to Ti changing from 0.76 to 1.33. The effect of (Ba+Sr)/Ti ratio deviating from the stoichiometry on microstructure, grain growth, dielectric and tunable properties of BST thin films were investigated. TiO2 and (Ba,Sr)2TiO4 were found as a second phase at the ratios of 0.76 and 1.33, respectively. The variation of the ratio reveals more significant effect on the grain size in B-site rich samples than that in A-site rich samples. The dissipation factor decreases rapidly from 0.1 to 0.01 at 1 MHz with decreasing (Ba+Sr)/Ti ratio. The tunability increases with decreasing ratio from 1.33 to 1.05, and then decreases with decreasing ratio from 1.05 to 0.76. The film with (Ba+Sr)/Ti ratio of 1.05 has a maximum tunability of 32% and a dissipation factor of 0.03 at 1 MHz.
基金supported by the National Natural Science Foundation of China (Grant No. 10964012)the Priority Subject Program for Theoretical Physics of Xinjiang Normal University and the Fund of the Education Department of Xinjiang Uygur Autonomous Region of China (Grant No. xjedu2009i27)the Science and Technology Innovation Foundation for Graduate Students of Xinjiang Normal University (Grant No. 20101205)
文摘This paper investigates the lowest-energy structures, stabilities and electronic properties of （BAs）n clusters （n=1- 14） by means of the density-functional theory. The results show that the lowest-energy structures undergo a structural change from two-dimensional to three-dimensional when n ： 4. With the increase of the cluster size （n=6）, the （BAs）n clusters tend to adopt cage-like structures, which can be considered as being built from B2As2 and six-membered rings with B-As bond alternative arrangement. The binding energy per atom, second-order energy differences, vertical electron affinity and vertical ionization potential are calculated and discussed. The caculated HOMO-LUMO gaps reveal that the clusters have typical semiconductor characteristics. The analysis of partial density of states suggests that there are strong covalence and molecular characteristics in the clusters.
