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Possible Martensitic Transformation in Heusler Alloy Pt_2MnSn from First Principles: 《Chinese Physics Letters》2018年第3期97-100,共4页冯琳郭辰辰张雪颖轩海成王文洪刘恩克吴光恒; Supported by the National Natural Science Foundation of China under Grant Nos 51301119,51301195,51171206 and 51401140;the National Science Foundation for Young Scientists of Shanxi Province under Grant No 2013021010-1;the Youth Foundation of Taiyuan University of Technology under Grant No 1205-04020102; Using density functional theory calculations, we investigate the tetragonal distortion, electronic structure and magnetic property of Pt2MnSn. The results indicate that, when the volume-conserving tetragonal distortio...; 关键词：PT Possible Martensitic Transformation in Heusler Alloy Pt2MnSn from First Principles MN SN

First Principles Study on the Magnetism of Rectangular Nanosilicenes: 《Chinese Physics Letters》2018年第1期81-84,共4页Rui-Kuan Xie Ai-Jiang Lu Huai-Zhong Xing Yi-Jie Zeng Yan Huang Xiao-Shuang Chen; Supported by the National Natural Science Foundation of China under Grant Nos 61376102 and 11174048;the Computational Support from Shanghai Supercomputer Center; We present first-principle calculations on the magnetism in finite rectangular nanosilicenes(RNSs).An antiferromagnetic(AFM)state at two zigzag edges is found when the RNSs approach a critical size.This AFM state orig...

Ground-State Structure and Physical Properties of NB_2 Predicted from First Principles: 《Chinese Physics Letters》2016年第3期78-81,共4页吴旌贺刘长欣; Supported by the Natural Science Foundation of Henan Educational Committee under Grant No 2011A140006;the Key Scientific and Technological Project of He'nan Province under Grant No 152102210307; Using the newly developed particle swarm optimization algorithm on crystal structural prediction, we predict a new class of boron nitride with stoicMometry of NB2 at ambient pressure, which belongs to the tetragonal 1...; 关键词：NB IS in of Ground-State Structure and Physical Properties of NB2 Predicted from First Principles from

First Principles Study on Mechanical Properties of Superhard α-Ga Boron: 《Chinese Physics Letters》2015年第2期95-98,共4页徐源慧刘会云郝险峰陈蓉娜高发明; Supported by the National Natural Science Foundation of China under Grant Nos 21303156,21201148,210303156 and 21403185;the Natural Science Foundation of Hebei Province under Grant Nos B2011203121 and B2012203005; The mechanical properties and intrinsic hardness of the α-Ga boron phase （α-Ga-B） are studied by using the combination of first-principles calculations and a semiempirieal macroscopic hardness model. It is found t...; 关键词：Ga Boron First Principles Study on Mechanical Properties of Superhard

First Principles Study on Elastic Constants,Ferromagnetism and Electronic Structures of Alloyed Fe3Si Doped with Mo,Ti or Nb被引量：2: 《Chinese Physics Letters》2013年第12期120-122,共3页MA Rui XIE Quan HUANG Jin GUO Xiao-Tian YAN Wan-Jun; Supported by the National Natural Science Foundation of China under Grant No 61264004;the Natural Science Foundation of Guizhou Province(J[2012]2120);the Special Fund for Construction of Sci-Tech Innovative Talents Team of Guizhou([2011]4002).; Elastic constants,ferromagnetism and electronic structures of Fe11MoSi4,Fe11TiSi4,and Fe11NbSi4 are studied by first-principles calculations with density functional theory(DFT).It is found that the ductility of Fe3Si ...; 关键词：ALLOYING DUCTILE ductility

First Principles Study on the Stability and Mechanical Properties of MB (M=V, Nb and Ta) Compounds: 《Chinese Physics Letters》2013年第11期144-148,共5页QI Chen-Jin FENG Jing ZHOU Rong-Feng JIANG Ye-Hua ZHOU Rong; Supported by the National Natural Science Foundation of China under Grant Nos 51171074 and 51261013.; The first principles calculations based on density functional theory are performed to investigate the stability,chemical bonding,elastic constants,hardness and Debye temperature of MB(M=V,Nb and Ta)compounds.The struc...; 关键词：COMPOUNDS structure MODULUS

First Principles Study of Single Wall TiO_(2)Nanotubes Rolled by Anatase Monolayers: 《Chinese Physics Letters》2013年第4期64-68,共5页ZHANG Hai-Yang DONG Shun-Le; Titanium dioxide(TiO_(2))nanotubes have been widely investigated for their potential applications in solar cells,hydrogen production,and catalysis.We study three types of TiO_(2)nanotubes constructed from anatase TiO_...; 关键词：ELECTRONIC Rolle TITANIUM

Accurately Predicting the Density and Hydrostatic Compression of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine from First Principles被引量：1: 《Chinese Physics Letters》2011年第9期205-208,共4页SONG Hua-Jie HUANG Feng-Lei; by the National Natural Science Foundation of China under Grant No 10832003.; We predict the densities of crystalline hexahydro-1,3,5-trinitro-1,3,5-triazine(RDX)by introducing a factor of(1+1.5×10^(−4) T)into the wavefunction-based potential of RDX constructed from first principles using the ...; 关键词：materials adapted

Electronic Properties of Bilayer Zigzag Graphene Nanoribbons:First Principles Study: 《Chinese Physics Letters》2011年第4期194-196,共3页OUYANG Fang-Ping CHEN Li-Jian XIAO Jin ZHANG Hua; Supported by the China Postdoctoral Science Foundation(Nos 20090460145 and 201003009);the Fundamental Research Funds for the Central Universities(No 201012200053);the Science and Technology Program of Hunan Province of China(No 2010DFJ411);High Performance Computing Center of CSU.; Based on the density functional theory,we calculate the dependence of the band structures of bilayer ziezaff-edzed grapnene nanonooons(BZGNRs)upon ribbon width,interlayer distance and stacking styles.Unlike monolayer ...; 关键词：INTERLAYER PIEZOELECTRIC LAYER

First Principles Study of Dopant Site Selectivity in Ordered Perovskite CaCu3Ti4O12: 《Chinese Physics Letters》2011年第3期163-166,共4页XU Li-Chun WANG Ru-Zhi DENG Yang YAN Hui; Supported by the National Natural Science Foundation of China under Grant Nos 11074017 and 51032002;the IHLB(No PHR201007101),the Beijing Nova Program(No 2008B10);the Beijing Natural Science Foundation(No 1102006);the Scientific Research Foundation for the Returned Overseas Chinese Scholars of the Ministry of Education.; We investigate the dopant site selectivity of CaCu_(3)Ti_(4)O_(12)(CCTO)using the first principles calculations.Our results show that,for four cases of possible occupancy by La atom,lattice expansions and formation en...; 关键词：CACU3TI4O12 CCTO LIMITATIONS

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