闵新民
在理论化学,量子化学基础理论与应用,材料结构与性能关系,规律研究,材料的计算,模拟,设计等方向作出了一定成绩。
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- 姓名:闵新民
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学术头衔:
博士生导师
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学科领域:
物理化学
- 研究兴趣:在理论化学,量子化学基础理论与应用,材料结构与性能关系,规律研究,材料的计算,模拟,设计等方向作出了一定成绩。
闵新民,男,1953年出生于湖北应城,博士、博士后,武汉理工大学应用化学系教授、博导,为武汉市享受政府特殊津贴专家。在理论化学,量子化学基础理论与应用,材料结构与性能关系,规律研究,材料的计算,模拟,设计等方向作出了一定成绩。先后在国内外等刊物上发表学术论文100余篇,其中被SCI、EI和ISTP收录60余篇。目前,作为责任人,承担国家自然科学基金一项,973前期研究专项项目1项。获得奖励包括:1、“透红外氟化物玻璃及硫卤玻璃的基础研究”, 湖北省2002年自然科学一等奖;2、“含锶钡硫铝酸钙的结构与特性及量子化学研究”获国家建材局1996年科技进步二等奖;3、“TiC-Ni系统复合材料的增强增韧机理及其应用研究”获国家建材局1998年科技进步三等奖;4、“非氧化物玻璃的形成,结构与性能研究”, 获国家教育部1998年科技进步三等奖
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【期刊论文】Structural and electronic properties of SBT in FEDREAM devices
闵新民, Hanxing Liu *, Xinmin Min, Xiaoqin Sun, Jing Xiao, Shixi Ouyang
Solid-State Electronics 47(2003)2283-2287,-0001,():
-1年11月30日
In the present study, we performed first-principles modeling of calculation on electricity behavior of ferroelectric strontium bismuth tantalate (SBT). Different cluster models were chosen for the discussion of the influence of atomic coordination on the atomic valence configuration, atomic charge, and bond order etc. in the DV-Xa calculations. This allowed us to understand size effects of cluster on the electronic structure of SBT. The results of first-principles calculations of the electronic structure in SrBi2Ta2O9 (SBT) were reported. The electronic density distribution indicates density of states induced local levels within the gap, and finds significant hybridization between metal d states and the O2p–Ta5d and Ta6s state. The charge of Sr is transferred to the oxygen atom, the bonding between them was nearly ionic bonding. The calculated electronic structure of SBT indicates that the absence of an energy gap in the vicinity of the fermi level stems from lowering of the Sr orbital energies due to its lower electro-negativity relative to Ta and Bi ions, and significant hybridization between Ta, Bi and O ions. The calculated total densities of states were in agreement with the reported X-ray photoemission spectroscopy data.
Ferroelectric ceramic, Electronic structure, DV-Xa method, Bond order, XPS
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