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	Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx 期刊论文 OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 226, 页码: 112260 作者: Peng Q(彭庆); Yuan XZ(袁晓泽); Zhao S(赵帅); Zhou, Yuwei; Wen, Xiaodong \| 收藏 \| 浏览/下载：15/0 \| 提交时间：2023/07/17 Crystal structure prediction First -principles calculations Mg-Bi-Sb alloy Active learning strategy Unitcell modeling
	Vacancy ordered phases of nonstoichiometric hafnium carbide from evolutionary crystal structure predictions 期刊论文 OAI收割 JOURNAL OF ALLOYS AND COMPOUNDS, 2022, 卷号: 891 作者: Kostenko, Maxim G.; Li, Jingyu; Zeng, Zhi; Zhang, Yongsheng; Sharf, Sergey V. \| 收藏 \| 浏览/下载：135/0 \| 提交时间：2021/11/15 Hafnium carbide Nonstoichiometry Vacancies Ordering Crystal structure prediction Superstructures Mechanical properties First-principles calculations
	Structural phase transitions and superconductivity of YC2 from first-principles calculations 期刊论文 OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 159, 页码: 120 作者: Xue, Junling; Guo, Yongliang; Liu, Changdong; Sun, Xinjun; Qiu, Wujie \| 收藏 \| 浏览/下载：55/0 \| 提交时间：2019/12/26 First-principles calculations Crystal structure prediction High-pressure phase transition Superconductivity
	All-metal binuclear sandwich complexes Al4Ti2Al4: High capacity hydrogen storage through multicenter bonds 期刊论文 OAI收割 INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2017, 卷号: 42, 页码: 5440-5446 作者: Zhu, Haiyan; Han, Ying; Suo, Bingbing; Zhai, Gaohong; Wen, Zhenyi \| 收藏 \| 浏览/下载：25/0 \| 提交时间：2018/05/31 First-principles prediction All-metal complex Hydrogen storage Binuclear sandwich-type metallocene Hydrogen multicenter bond
	First-principle study on the surface and interface properties of the half-metallic ferromagnet of rocksalt structural BaC 期刊论文 OAI收割 Computational Materials Science, 2014, 卷号: 86, 页码: 140-143 J. M. K. Al-Zyadi; G. Y. Gao; K. L. Yao 收藏 \| 浏览/下载：20/0 \| 提交时间：2014/07/03 Rocksalt BaC Half-metallicity Electronic properties First-principles calculations prediction ca sr
	Pressure-induced structural transitions of LiNH2: A first-principle study 期刊论文 OAI收割 Journal of Alloys and Compounds, 2012, 卷号: 544, 页码: 129-133 Y. Zhong; H. Y. Zhou; C. H. Hu; D. H. Wang; G. H. Rao 收藏 \| 浏览/下载：20/0 \| 提交时间：2013/02/05 Lithium amide Pressure-induced structural transition First-principles method Evolutionary structure prediction n-h system hydrogen storage crystal-structure lithium amide libh4 bond
	First-principles study of half-metallic properties of the Heusler alloy Ti2CoGe 期刊论文 OAI收割 Journal of Magnetism and Magnetic Materials, 2012, 卷号: 324, 期号: 16, 页码: 2560-2564 H. M. Huang; S. J. Luo; K. L. Yao 收藏 \| 浏览/下载：23/0 \| 提交时间：2013/02/05 Heusler alloy First-principles Half-metallicity slater-pauling behavior 1st principles electronic-structure spin-polarization ferrimagnetism compound ferromagnetism spintronics prediction ga
	Half metallicity through wide range of lattice constants in Heusler alloys Co2MnGa1-xGex: First-principles calculations 期刊论文 OAI收割 Physica Status Solidi B-Basic Solid State Physics, 2012, 卷号: 249, 期号: 4, 页码: 840-846 H. M. Huang; S. J. Luo; K. L. Yao 收藏 \| 浏览/下载：25/0 \| 提交时间：2013/02/05 first-principles calculations half-metallicity Heusler alloys ab-initio si compound ge spintronics prediction mn fe ga al
	First-principles investigation of the electronic structure and magnetism of Heusler alloys CoMnSb and Co(2)MnSb 期刊论文 OAI收割 Physica B-Condensed Matter, 2011, 卷号: 406, 期号: 8, 页码: 1368-1373 H. M. Huang; S. J. Luo; K. L. Yao 收藏 \| 浏览/下载：23/0 \| 提交时间：2012/04/13 First-principles Magnetic properties Half-metallic properties half-metallic ferrimagnetism thin-films co(2)mnz z ga ge al si sn prediction phase