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, 2002, 15(6): 395-404. [10] HUNG A, MUSCAT J. Density functional theory studies of pyrite FeS2 (100) and (110) surfaces[J]. Surface Science, 2002, 513(3): 511-524. [11] HUNG A, MUSCAT J. Density... Review, 2002, 65(1): 54-57. [15] SUN Wei, HU Yue-hua, QIU Guan-zhou. Oxygen adsorption on pyrite (100) surface by density functional theory[J]. Journal of Central South University of Technology, 2002......
闪锌矿Ga1-xCrxN铁磁性的密度泛函理论 施思齐1,汪胜前2,万齐欣2,李冬梅2,刘国栋2,孙振辉2,熊志华2,彭建飞2 (1.浙江理工大学,物理系,杭州,310018;2.江西科技师范学院,江西省光电子与通信重点实验室,南昌,330013) 摘要:采用基于密度泛函的第一性原理方法计算了闪锌矿GaN掺Cr的电子结构和磁性.考虑不同掺杂浓度和位置,计算结果表明,Ga1-xCrxN呈现铁磁基态,Cr原子间是铁磁性耦合并团簇于N原子,Cr原子与最近邻N原子为反铁磁性耦合.我们采用双交换机制解释了磁性来源和机制.计算结果和最近闪锌矿GaN掺Cr的实验结果吻合. 关键词:铁磁性; 闪锌矿Ga1-xCrxN; 密度泛函理论; ferromagnetism; cubic Ga1-xCrxN; density functional theory; [全文内容正在添加中] ......
to density functional theory, the effects of adsorption, dissociation and zinc reduction of stagnation in the Si(100) surface were studied using the generalized gradient approximation density and total... to combine with -Cl rather silicon chloride (-SiCln, n=1-3). Key words: polycrystalline silicon; density functional theory; zinc reduction; reaction mechanisms 近几年来,在严峻的能源替代形势和日益完善的法规政策的强力推动下,太阳能光伏发电产业得到飞速......
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settlement. Upper bound solutions derived by functional catastrophe theory are used for describing the distinct characteristics of falling blocks of different parts in twin tunnels. Furthermore... [21] used the functional catastrophe theory to predict the collapse mechanisms for deep tunnels based on the Hoek-Brown failure criterion. According to the introduction of the previous works......
, Xinyang 464000, China) Abstract: The geometry and electronic structure of two different TiB2 (0001) surface were investigated by the method of density functional theory. The results indicate... that Ti-terminated surface maybe the stable TiB2 (0001) surface. Key word: TiB2 (0001) surface; density functional theory; surface relaxation; surface energy  ......
, and their selectivity against pyrite is followed as the order from low to high as MBT, MBI, MBO. Key words: 2-mercaptobenzothiazole; 2-mercaptobenzoxazole; 2-mercaptobenzimidazole; density functional... Research in Chinese Universities, 2001, 22(1): 86-90. [17] YEKELER M, YEKELER H. A density functional study on the efficiencies of 2-mercaptobenzoxazole and its derivatives as chelating agents......
, 2010, 20(3): 502-506. [34] Hung A, Muscat J, Yarovsky I, Russo S P. Density-functional theory studies of pyrite FeS2 (100) and (110) surfaces[J]. Surface Science, 2002, 513: 511-524. [35] CHEN Jian..., Gale J D. First principles studies of the surface of galena PbS[J]. Geochimica et Cosmochimica Acta, 2003, 67: 799-805. [37] Hung A, Muscat J, Yarovsky I, Russo S P. Density-functional theory......
, 140: 43-49. [12] HUANG Xiao-yuan, CHENG Dang-guo, CHEN Feng-qiu, ZHAN Xiao-li. A density functional theory study on the decomposition of aliphatic hydrocarbons and cycloalkanes during coal pyrolysis... Utilization, Guangzhou 510650, China 4. School of Minerals Processing and Bioengineering, Central South University, Changsha 410083, China) Abstract: The density functional theory (DFT/B3LYP) calculation......
of metal/oxide interfaces, with the technologically-important γ-Ni(Al)/α-Al2O3 interface as an example. The atomistic density functional theory (DFT) calculations were carried out to assess the effects...), displacing S from its interstitial interfacial sites, and directly enhancing the interfacial bonds. Key words: thermal barrier coating (TBC); interface adhesion; first-principles density functional theory......