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Other articles related with "density functional theory (DFT)"：
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23601 |
Xiao-Dong Liu(刘晓东), Qi-Liang Lu(卢其亮), and Qi-Quan Luo(罗其全) |
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Structure, electronic, and nonlinear optical properties of superalkaline M3O (M = Li, Na) doped cyclo[18]carbon |
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Chin. Phys. B
2024 Vol.33 (2): 23601-023601
[Abstract]
(74)
[HTML 0 KB]
[PDF 2801 KB]
(38)
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108103 |
Xiaofan Yu(于小凡), Yangwu Tong(童洋武), and Yong Yang(杨勇) |
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Activated dissociation of H2 on the Cu(001) surface: The role of quantum tunneling |
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Chin. Phys. B
2023 Vol.32 (10): 108103-108103
[Abstract]
(113)
[HTML 1 KB]
[PDF 4151 KB]
(115)
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68104 |
Jing Zhang(张京), Jianyu Ling(凌剑宇), Kuikun Gu(谷魁坤), Georgiy G. Levchenko, and Xiao Liang(梁霄) |
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Enhanced xylene sensing performance of hierarchical flower-like Co3O4 via In doping |
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Chin. Phys. B
2023 Vol.32 (6): 68104-068104
[Abstract]
(169)
[HTML 0 KB]
[PDF 4105 KB]
(42)
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47102 |
Yuanqi Jiang(蒋元祺) and Ping Peng(彭平) |
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Predicting novel atomic structure of the lowest-energy FenP13-n (n=0-13) clusters: A new parameter for characterizing chemical stability |
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Chin. Phys. B
2023 Vol.32 (4): 47102-047102
[Abstract]
(216)
[HTML 1 KB]
[PDF 1294 KB]
(105)
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28201 |
Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋) |
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Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes |
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Chin. Phys. B
2023 Vol.32 (2): 28201-028201
[Abstract]
(206)
[HTML 0 KB]
[PDF 2413 KB]
(69)
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16106 |
Song-Guo Xi(奚松国), Qing-Yang Li(李青阳), Yan-Fei Hu(胡燕飞), Yu-Quan Yuan(袁玉全), Ya-Ru Zhao(赵亚儒), Jun-Jie Yuan(袁俊杰), Meng-Chun Li(李孟春), and Yu-Jie Yang(杨雨杰) |
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Probing structural and electronic properties of divalent metal Mgn+1 and SrMgn (n = 2–12) clusters and their anions |
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Chin. Phys. B
2022 Vol.31 (1): 16106-016106
[Abstract]
(399)
[HTML 0 KB]
[PDF 2375 KB]
(79)
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57104 |
Chang Sun(孙畅), Xin-Yu Cao(曹新宇), Xi-Hui Wang(王西惠), Xiao-Le Qiu(邱潇乐), Zheng-Hui Fang(方铮辉), Yu-Jie Yuan(袁宇杰), Kai Liu(刘凯), and Xiao Zhang(张晓) |
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Investigation of electronic, elastic, and optical properties of topological electride Ca3Pb via first-principles calculations |
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Chin. Phys. B
2021 Vol.30 (5): 57104-057104
[Abstract]
(428)
[HTML 1 KB]
[PDF 2014 KB]
(91)
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30502 |
Ying Guo(郭颖), Yumeng Fang(方钰萌), and Jun Li(李俊) |
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Detailed structural, mechanical, and electronic study of five structures for CaF2 under high pressure |
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Chin. Phys. B
2021 Vol.30 (3): 30502-
[Abstract]
(308)
[HTML 1 KB]
[PDF 925 KB]
(34)
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33101 |
Xiyuan Sun(孙希媛), Pengfei Yin(殷鹏飞), Kaiming Wang(王开明), and Gang Jiang(蒋刚) |
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CCSD(T) study on the structures and chemical bonds of AnO molecules (An=Bk-Lr) |
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Chin. Phys. B
2021 Vol.30 (3): 33101-
[Abstract]
(372)
[HTML 1 KB]
[PDF 789 KB]
(34)
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16203 |
S K Mitro, R Majumder, K M Hossain, Md Zahid Hasan, Md Emran Hossain, and M A Hadi |
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Insights into the physical properties and anisotropic nature of ErPdBi with an appearance of low minimum thermal conductivity |
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Chin. Phys. B
2021 Vol.30 (1): 16203-
[Abstract]
(340)
[HTML 1 KB]
[PDF 1273 KB]
(127)
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123101 |
Md Zahid Hasan, Md Rasheduzzaman, and Khandaker Monower Hossain |
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Pressure-dependent physical properties of cubic Sr BO3 ( B=Cr, Fe) perovskites investigated by density functional theory |
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Chin. Phys. B
2020 Vol.29 (12): 123101-
[Abstract]
(608)
[HTML 1 KB]
[PDF 4543 KB]
(52)
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77801 |
Songül Taran, Ali Kemal Garip, Haydar Arslan |
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A theoretical study on chemical ordering of 38-atom trimetallic Pd-Ag-Pt nanoalloys |
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Chin. Phys. B
2020 Vol.29 (7): 77801-077801
[Abstract]
(489)
[HTML 0 KB]
[PDF 4213 KB]
(138)
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18104 |
K Qian(钱凯), L Gao(高蕾), H Li(李航), S Zhang(张帅), J H Yan(严佳浩), C Liu(刘晨), J O Wang(王嘉鸥), T Qian(钱天), H Ding(丁洪), Y Y Zhang(张余洋), X Lin(林晓), S X Du(杜世萱), H-J Gao(高鸿钧) |
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Epitaxial growth and air-stability of monolayer Cu2Te |
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Chin. Phys. B
2020 Vol.29 (1): 18104-018104
[Abstract]
(1016)
[HTML 1 KB]
[PDF 1491 KB]
(373)
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87305 |
Xiahong Wang(王夏烘), Ping Li(李平), Zhao Ran(冉召), Weidong Luo(罗卫东) |
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Quantum spin Hall insulators in chemically functionalized As (110) and Sb (110) films |
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Chin. Phys. B
2018 Vol.27 (8): 87305-087305
[Abstract]
(672)
[HTML 1 KB]
[PDF 1591 KB]
(131)
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16101 |
B Sabir, N A Noor, M Rashid, Fasih Ud Din, Shahid M Ramay, Asif Mahmood |
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Bandgap engineering to tune the optical properties of BexMg1-xX (X=S, Se, Te) alloys |
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Chin. Phys. B
2018 Vol.27 (1): 16101-016101
[Abstract]
(703)
[HTML 0 KB]
[PDF 4252 KB]
(352)
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127101 |
Jun-Hui Lei(雷军辉), Xiu-Fen Wang(王秀峰), Jian-Guo Lin(林建国) |
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Tuning electronic properties of the S2/graphene heterojunction by strains from density functional theory |
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Chin. Phys. B
2017 Vol.26 (12): 127101-127101
[Abstract]
(564)
[HTML 0 KB]
[PDF 1950 KB]
(322)
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37103 |
M A Hadi, M S Ali, S H Naqib, A K M A Islam |
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New ternary superconducting compound LaRu2As2: Physical properties from density functional theory calculations |
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Chin. Phys. B
2017 Vol.26 (3): 37103-037103
[Abstract]
(489)
[HTML 0 KB]
[PDF 794 KB]
(418)
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127101 |
Zong-Yan Zhao(赵宗彦), Wen Yang(杨雯), Pei-Zhi Yang(杨培志) |
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Electronic structure of O-doped SiGe calculated by DFT+U method |
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Chin. Phys. B
2016 Vol.25 (12): 127101-127101
[Abstract]
(565)
[HTML 1 KB]
[PDF 89191 KB]
(279)
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127102 |
Zhou Shu-Lan (周树兰), Zhao Xian (赵显), Jiang Xiang-Ping (江向平), Han Xiao-Dong (韩晓东) |
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The electronic structures, Born effective charge tensors, and phonon properties of cubic, tetragonal, orthorhombic, and rhombohedral K0.5Na0.5NbO3: A first-principles comparative study |
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Chin. Phys. B
2014 Vol.23 (12): 127102-127102
[Abstract]
(794)
[HTML 1 KB]
[PDF 1295 KB]
(637)
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106108 |
Muhammad Zafar, Shabbir Ahmed, M. Shakil, M. A. Choudhary |
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First-principles calculations of structural, electronic, and thermodynamic properties of ZnO1-xSx alloys |
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Chin. Phys. B
2014 Vol.23 (10): 106108-106108
[Abstract]
(613)
[HTML 1 KB]
[PDF 385 KB]
(589)
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76105 |
Jia Yong-Fei (贾永飞), Shu Xiao-Lin (舒小林), Xie Yong (谢勇), Chen Zi-Yu (陈子瑜) |
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Physical properties of FePt nanocomposite doped with Ag atoms：First-principles study |
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Chin. Phys. B
2014 Vol.23 (7): 76105-076105
[Abstract]
(533)
[HTML 1 KB]
[PDF 375 KB]
(480)
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37401 |
Ma Huan-Feng(麻焕锋), Pan Min(潘敏), Huang Zheng(黄整), Qiang Wei-Rong(强伟荣), Wang Long(王龙), Liang Fan-Yan(梁方艳), and Zhao Yong(赵勇) |
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Lattice and magnetism in superconducting compounds Ca1-xKxFe2As2 |
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Chin. Phys. B
2010 Vol.19 (3): 37401-037401
[Abstract]
(2113)
[HTML 1 KB]
[PDF 1148 KB]
(791)
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36103 |
Liu Xiu-Ying(刘秀英), Wang Chao-Yang(王朝阳), Tang Yong-Jian(唐永建), Sun Wei-Guo(孙卫国), and Wu Wei-Dong (吴卫东) |
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Hydrogen storage in BC3 composite single-walled nanotube:a combined density functional theory and Monte Carlo investigation |
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Chin. Phys. B
2010 Vol.19 (3): 36103-036103
[Abstract]
(1782)
[HTML 1 KB]
[PDF 2132 KB]
(1050)
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