材料期刊网，材料期刊，材料类期刊，材料期刊投稿

Interfacial Electronic Structure of Thin Cu Films Grown on Ar+-ion Sputter-cleaned a-Al2O3 Substrates

Christina Scheu , Min Gao , Manfred Rühle

The bonding and electronic structure of Cu/(0001)Al2O3 and Cu/(1120)Al2O3 interfaces has been studied experimentally using spatially-resolved transmission electron energy loss spectroscopy. The specimen were prepared by depositing Cu on single-crystal a-Al2O3 substrates, which have been Ar+-ion sput...

关键词: Electronic structure , null , null , null

Co对ZrMn2合金贮氢性能影响的第一性原理研究

梁初 , 许灵艳 , 姚春贤 , 蓝志强 , 黎光旭 , 郭进

金属学报

采用基于密度泛函理论(DFT)的平面波赝势(PW-PP)方法，计算了Zr4Mn8-xCox（x=0、2、3）合金及氢化物的电子结构和生成焓。晶胞体积、生成焓的计算值随Co含量的变化趋势与实验测定的相一致。计算结果表明：Zr 4d轨道在费米能级处的态密度、H-Zr(2)与H-Mn(6h)的相互作用强度...

关键词: ZrMn2合金 , Hydrogen-storage property , Electronic structure

Electronic Structure of New Superconducting Perovskite MgCNi3

Li CHEN , Hua LI , Liangmo MEI

材料科学技术（英文）

The electronic structures of new superconducting perovskite MgCNi3 and related compounds MgCNi2T (T=Co, Fe, and Cu) have been studied using MS-Xα method. In MgCNi3, the main peak of density of states is located below the Fermi level and dominated by Ni d. From the results of total energy calculation...

关键词: Electronic structure , null , null

First-principles calculations of LaNi_5-xSn_xH_y intermetallics and intermediate phase

Dong CHEN , Jingdong CHEN , Yinglu ZHAO , Hailiang HUO , Benhai YU , Deheng SHI

金属学报(英文版) doi:10.1016/S1006-7191(08)60106-4

The crystal and electronic structures of LaNi_4.75Sn_0.25 intermetallics and LaNi_4.5Sn_0.5H_y (y=2.0, 2.5) intermediate phase have been investigated by the full-potential linearized augmented plane wave (FP-LAPW) method. Hydrogen o...

关键词: Rare-earth intermetallics , null , null , null

Geometric and Electronic Structure of Squaric Acid from DFT Calculation

Xuyan XUE , Chunlei WANG , Weilie ZHONG

材料科学技术（英文）

The crystal and electronic structure of antiferroelectric squaric acid is studied using density functional theory method, and the exchange correlation effects are treated by the generalized approximation. In order to understand the ferroelectricity of H2SQ in the molecular plane and the antiferroele...

关键词: Antiferroelectricity , null , null