【20773117】5d过渡金属氮化物的晶体结构及弹性性质第一性原理研究国家自然基金项目

5d过渡金属氮化物的晶体结构及弹性性质第一性原理研究

项目批准号： 20773117

批准年份： 2007

学科分类： B0302.化学模拟与应用

项目负责人：武志坚

资助类别：面上项目

负责人职称：研究员

依托单位：中国科学院长春应用化学研究所

资助金额： 26万元

关键词：电子结构;晶体结构;5d过渡金属氮化物;第一性原理;弹性性质

起止时间： 2008-01-01到2010-12-31

中英文摘要
结题摘要
结题报告
项目成果
项目参与人

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序号	标题	类型	作者
1	Structural, mechanical and electronic properties of 4d transition metal mononitrides by first-principles	期刊论文	Meng, Jian\|Wang, Jinping\|Wu, Zhijian\|Zhao, Erjun\|
2	Electronic structures and chemical bonding in 4d-and 5d-transition metal mononitrides	期刊论文	Wang, M. Y.\|Wu, Z. J.\|Cheng, L.\|Hong, B.\|
3	Near compensated half-metal in Sr2NiOsO6	期刊论文	Meng, Jian\|Zhao, Erjun\|Song, Weiyu\|Wu, Zhijian\|
4	Ferrimagnetic and semiconducting CaCu3Fe2Sb2O12 by first principles	期刊论文	Wang, Jinping\|Wu, Zhijian\|Meng, Jian\|Xiang, Hongping\|
5	Phase stability and mechanical properties of tungsten borides from first principles calculations	期刊论文	Wu, Zhijian\|Ma, Yanming\|Meng, Jian\|Zhao, Erjun\|
6	Structural stability and magnetic coupling in CaCu3Co4O12 from first principles	期刊论文	Wu, Z. J.\|Liu, X. J.\|Meng, J.\|Xiang, H. P.\|
7	Phase Stability and Mechanical Properties of Rhenium Borides by First-Principles Calculations	期刊论文	Wang, Jinping\|Meng, Jian\|Wu, Zhijian\|Zhao, Erjun\|
8	Half Metallic Properties of LaSrVMoO6	期刊论文	Meng, Jian\|Wang, Jing\|Wu, Zhijian\|Song, Weiyu\|
9	Structural, electronic and mechanical properties of ReN2 from first principles	期刊论文	Zhao, Erjun\|Wu, Zhijian\|
10	Half metallic properties of Sr2CuOsO6	期刊论文	Song, Weiyu\|Wu, Zhijian\|Wang, Jing\|
11	Displacive phase transition, structural stability, and mechanical properties of the ultra-incompressible and hard MoN by first principles	期刊论文	Wu, Zhijian\|Wang, Jinping\|Zhao, Erjun\|
12	Ab initio study on the electronic and mechanical properties of ReB and ReC	期刊论文	Wu, Zhijian\|Zhao, Erjun\|Meng, Jian\|Wang, Jinping\|
13	Structural Stability and Phase Transition in OsC and RuC	期刊论文	Zhao, Erjun\|Wang, Jinping\|Wu, Zhijian\|
14	First-principles investigation on the elastic, magnetic and electronic properties of MFe3N (M = Fe, Ru, Os)	期刊论文	Xiang, Hongping\|Wu, Zhijian\|Meng, Jian\|Zhao, Erjun\|
15	First principles investigation on the structural, mechanical and electronic properties of OsC2	期刊论文	Zhao, Erjun\|Wu, Zhijian\|Cai, Jun\|
16	Ab initio study on the physical properties of CoN3 and RhN3 with skutterudite structure	期刊论文	Meng, Han\|Wu, Zhijian\|
17	Electronic and mechanical properties of 5d transition metal mononitrides via first principles	期刊论文	Zhao, Erjun\|Wu, Zhijian\|
18	Strong electron correlation effect of Ru 4d electrons in La2NiRuO6 and La2ZnRuO6	期刊论文	Song, Weiyu\|Wang, Jing\|Wu, Zhijian\|Meng, Jian\|
19	First Principles Investigation on the Ultra-Incompressible and Hard TaN	期刊论文	Zhao, Erjun\|Hong, Bo\|Meng, Jian\|Wu, Zhijian\|
20	Structural stability and electronic properties of Co2N, Rh2N and Ir2N	期刊论文	Zhao, Erjun\|Wu, Zhijian\|

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