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Influence of stacking fault energy on formation of long period stacking ordered structures in Mg-Zn-Y-Zr alloys被引量：22
《Progress in Natural Science:Materials International》2011年第6期485-490,共6页Fu-sheng PAN~(1,2),Su-qin LUO~1,Ai-tao TANG~(1,2),Jian PENG~(1,2),Yun LU~3 1.College of Materials Science and Engineering,Chongqing University,Chongqing 400044,China 2.National Engineering Research Center for Magnesium Alloys,Chongqing University,Chongqing 400044,China 3.Faculty of Engineering,Chiba University,Chiba 263-8522,Japan 
Project(50725413) supported by the National Natural Science Foundation of China;Project(2010CSTC-BJLKR) supported by the Chongqing Science and Technology Commission of China
The influence of alloying elements on the stacking fault energy(SFE) of Mg-Y-Zn-Zr alloys was calculated by using first-principles,and the microstructure of as-cast Mg-1.05Y-0.79Zn-0.07Zr(mole fraction,%) alloy prepar...
关键词：MAGNESIUM alloy Mg-Zn-Y-Zr long PERIOD STACKING ordered(LPSO) structures STACKING FAULT energy(SFE) firstprinciples calculation 
Electronic properties of graphene nanoribbon doped by boron/nitrogen pair:a first-principles study被引量：7
《Chinese Physics B》2012年第2期450-456,共7页Xiao Jin Yang Zhi-Xiong Xie Wei-Tao Xiao Li-Xin Xu Hui OuYang Fang-Ping 
supported by the Science and Technology Program of Hunan Province,China (Grant No.2010DFJ411);the Natural Science Foundation of Hunan Province,China (Grant No.11JJ4001);the Fundamental Research Funds for the Central Universities,China (Grant No.201012200053)
By using the first-principles calculations, the electronic properties of graphene nanoribbon （GNR） doped by boron/nitrogen （B/N） bonded pair are investigated. It is found that B/N bonded pair tends to be doped at ...
关键词：graphene nanoribbons boron/nitrogen pairs doping electronic properties firstprinciples 
基于密度泛函理论的B、P掺杂MoS_(2)/Gr异质结光电性能增强的调制机理被引量：1
《激光与光电子学进展》2024年第13期324-334,共11页李佳斌 刘明杨 杨楠 范增辉 庞菲菲 
为了扩展能够提升光调制器性能的新型复合材料的相关理论,基于密度泛函理论,研究了B、P掺杂MoS_(2)/Gr异质结的光电性能的调制机理。结果表明:形成异质结后,异质结层间存在着由石墨烯层向MoS_(2)层表面的电子转移;掺杂原子后,异质结的...
关键词：材料 MoS_(2)/Gr异质结 第一性原理 掺杂 光电特性 
Chemical vapor deposition synthesis of V-doped MoS_(2)被引量：1
《Rare Metals》2023年第12期3985-3992,共8页Yang Yang Qing-Rong Liang Chun-Li Zhu Guo-Zhong Zheng Jian Zhang Shou-Jun Zheng Yung-Chang Lin De-Zhi Zheng Jia-Dong Zhou 
financially supported by the National Natural Science Foundation of China (Nos.62174013 and92265111);the Funding Program of Beijing Institute of Technology (Nos.3180012212214 and 3180023012204)。
Van der Waals coupling with different stacking configurations can significantly affect the optical and electronic properties of ultrathin two-dimensional(2D)materials,which is an effective way to tune device performan...
关键词：Chemical vapor deposition SYNTHESIS Firstprinciples calculations 2H 3R 
Anisotropic phonon thermal transport in two-dimensional layered materials被引量：1
《Frontiers of physics》2023年第4期217-225,共9页Yuxin Cai Muhammad Faizan Huimin Mu Yilin Zhang Hongshuai Zou Hong Jian Zhao Yuhao Fu Lijun Zhang 
supported by the National Key Research and Development Program of China(Grant No.2022YFA1402502);the National Natural Science Foundation of China(Grant Nos.12004131,22090044,and 62125402);Calculations were performed in part at the high-performance computing center of Jilin University.
Two-dimensional layered materials(2DLMs)have attracted growing attention in optoelectronic devices due to their intriguing anisotropic physical properties.Different members of 2DLMs exhibit unique anisotropic electric...
关键词：thermal conductivity two-dimensional layered materials firstprinciples calculation Boltzmann transport theory 
Thickness and strain engineering of structural and electronic properties for 2D square-octagon AlN
《International Journal of Smart and Nano Materials》2020年第3期288-297,共10页Wantong Hou Zhanbin Qi Hang Zang Yan Yan Zhiming Shi 
This work was supported by the National Natural Science Foundation of China[61804152,61834008].
Two-dimensional(2D)semiconductors exhibit great potential to minimize the size and drastically reduce the energy consumption of optoelectronic devices due to promising features induced by quantum confinement.It has ac...
关键词：Square-octagon AlN electronic structures strain engineering ultra-wide band gap semiconductors firstprinciples calculation 
Brightening of Dark Excitons in Single-Walled Carbon Nanotubes:Investigation by Many-Body Green’s Function Theory
《Chinese Journal of Chemical Physics》2021年第6期861-866,I0004,共7页Huabing Yin Yaru Liu Yuchen Ma 
supported by the National Natural Science Foundation of China(No.21833004)。
Optical excitations of the hybrids,which are assembled by coupling single-walled carbon nanotubes(SWCNTs)with organic molecules through van der Waals interactions,are studied using ab initio manybody Green’s function...
关键词：EXCITON Carbon nanotube GW method Bethe-Salpeter equation Firstprinciples calculations 
Effect of Sc substitution on the phase composition,microstructure,and properties of(Tb_(1−x)Sc_(x))_(3)(Al_(1−y)Sc_(y))_(2)Al_(3)O_(12) transparent ceramics
《Journal of Advanced Ceramics》2024年第9期1442-1452,共11页Lixuan Zhang Chen Hu Xiao Li Zhenzhen Zhou Tingsong Li Yiyang Liu Lexiang Wu Jiang Li 
supported by the National Key R&D Program of China(Grant No.2023YFB3812000);the General Project of Shanghai Natural Science Foundation(Grant No.22ZR1471500);the Prospective Basic Research and Applied Basic Research of Hengdian Group.
Terbium aluminum garnet(Tb_(3)Al_(5)O_(12);TAG)ceramics are among the most promising magneto–optical materials owing to their outstanding comprehensive performance.Many works have focused on improving the optical qua...
关键词：terbium aluminum garnet ceramics magneto-optical materials microstructures anti-site defects(ADs) firstprinciples calculations 
碱金属和碱土金属掺杂二维GaN材料电磁特性的第一性原理计算被引量：5
《物理学报》2019年第23期252-263,共12页陈国祥 樊晓波 李思琦 张建民 
国家自然科学基金(批准号:11304246,11804273);陕西省自然科学基金(批准号:2019JQ-334);西安石油大学研究生创新与实践能力培养项目(批准号:YCS18112035)资助的课题~~
基于密度泛函理论和投影缀加波赝势方法,采用广义梯度近似算法研究了碱金属(Li, Na, K和Rb)和碱土金属(Be, Mg和Sr)掺杂二维GaN单层的电子结构和磁学性质.研究表明,除Be原子位于GaN单层平面内之外,其余掺杂原子均略微隆起于平面.通过比...
关键词：二维GaN单层 电子结构 室温铁磁性 第一性原理 
First-principles investigation of two-dimensional iron molybdenum nitride: A double transition-metal cousin of MoSi_(2)N_(4)(MoN) monolayer with distinctive electronic and topological properties
《Frontiers of physics》2024年第6期77-93,共17页Yi Ding Yanli Wang 
support from the National Natural Science Foundation of China(No.11774312).
As the homologous compounds of MoSi_(2)N_(4),the MoSi_(2)N_(4)(MoN)n monolay-ers have been synthesized in a recent experiment.These systems consist of homogeneous metal nitride multilayers sandwiched between two SiN s...
关键词：quantum anomalous Hall state MA_(2)Z_(4)(M'Z)family firstprinciples double transition-metal nitride 
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