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Investigation of electronic, elastic, and optical properties of topological electride Ca3Pb via first-principles calculations |
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Detailed structural, mechanical, and electronic study of five structures for CaF2 under high pressure |
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CCSD(T) study on the structures and chemical bonds of AnO molecules (An=Bk-Lr) |
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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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Electronic structure and optical properties of Ge-and F-doped α -Ga2O3: First-principles investigations |
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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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Nonadiabatic molecular dynamics simulation of ${{\rm{C}}}_{2}{{\rm{H}}}_{2}^{2+}$ in a strong laser field |
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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
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67901 |
Mingtian Zheng, Eike F. Schwier, Hideaki Iwasawa, Kenya Shimada |
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High-resolution angle-resolved photoemission study of oxygen adsorbed Fe/MgO(001) |
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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
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67301 |
Bo-Xun Han(韩博逊), Hong Zhang(张红) |
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Time-dependent first-principles study of optical response of BaTiO3 quantum dots coupled with silver nanowires |
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Chin. Phys. B
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18201 |
Huifang Zhao(赵慧芳), Chaofan Sun(孙朝范), Xiaochun Liu(刘晓春), Hang Yin(尹航), Ying Shi(石英) |
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Exploring the effect of aggregation-induced emission on the excited state intramolecular proton transfer for a bis-imine derivative by quantum mechanics and our own n-layered integrated molecular orbital and molecular mechanics calculations |
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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
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84210 |
Asghar Mohammadi Hesari, Hamid Reza Shamlouei |
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Influences of adsorptions of some inorganic molecules on electronic, optical, and thermodynamic properties of Mg12O12 nanocage: A computational approach |
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Chin. Phys. B
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76501 |
Xin Qu(瞿鑫), Ru-Song Li(李如松), Bin He(何彬), Fei Wang(王飞), Kai-Long Yuan(袁凯龙) |
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Co-adsorption of O2 and H2O on α-uranium (110) surface: A density functional theory study |
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Chin. Phys. B
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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
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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
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106201 |
F Parvin, S H Naqib |
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Elastic, thermodynamic, electronic, and optical properties of recently discovered superconducting transition metal boride NbRuB:An ab-initio investigation |
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Chin. Phys. B
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Peng-Li Tian(田鹏莉), Zhen-Yi Jiang(姜振益), Xiao-Dong Zhang(张小东), Bo Zhou(周波), Ya-Ru Dong(董亚茹), Rui Liu(刘睿) |
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Visible light absorption of (Fe, C/N) co-doped NaTaO3: DFT+U |
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Chin. Phys. B
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67503 |
Hafiz Tariq Masood, Zahir Muhammad, Muhammad Habib, Dong-Ming Wang(王东明), De-Liang Wang(王德亮) |
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Low temperature ferromagnetic properties of CdS and CdTe thin films |
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Chin. Phys. B
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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
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A Dahani, H Alamri, B Merabet, A Zaoui, S Kacimi, A Boukortt, M Bejar |
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Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles |
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Chin. Phys. B
2017 Vol.26 (1): 17101-017101
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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
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94220 |
Ali Raoof Toosi, Hamid Reza Shamlouei, Asghar Mohammadi Hesari |
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Influence of alkali metal superoxides on structure, electronic, and optical properties of Be12O12 nanocage: Density functional theory study |
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Chin. Phys. B
2016 Vol.25 (9): 94220-094220
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67106 |
Rong Yang(杨荣), Bin Tang(唐斌), Tao Gao(高涛), Bing-Yun Ao(敖冰云) |
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Hybrid density functional study on lattice vibration, thermodynamic properties, and chemical bonding of plutonium monocarbide |
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Chin. Phys. B
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Xiao-Xu Jiang(姜晓旭), Guan-Yu Chen(陈冠宇), Yu-Tong Li(李玉同), Xin-Lu Cheng(程新路), Cui-Ming Tang(唐翠明) |
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Phase transition and chemical decomposition of liquid carbon dioxide and nitrogen mixture under extreme conditions |
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Chin. Phys. B
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87307 |
Chun-Liang Lin, Ryuichi Arafune, Maki Kawai, Noriaki Takagi |
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Comparison of electronic structure between monolayer silicenes on Ag (111) |
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Chin. Phys. B
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Wu Fang (吴芳), Meng Pei-Wen (孟培雯), Luo Kang (罗康), Liu Yun-Fei (刘云飞), Kan Er-Jun (阚二军) |
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Reduction of defect-induced ferromagnetic stability in passivated ZnO nanowires |
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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
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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
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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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17401 |
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Electronic structures of halogen-doped Cu2O based on DFT calculations |
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73403 |
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Post collision interactions and polarization effect in (e, 2e) collisions of helium |
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37401 |
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Lattice and magnetism in superconducting compounds Ca1-xKxFe2As2 |
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36103 |
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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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3220 |
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A quantum search algorithm of two entangled registers to realize quantum discrete Fouriertransform of signal processing |
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3856 |
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Characterization of Ag adsorption on TiC(001) substrate: an ab initio study |
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3687 |
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Equilibrium geometries and electronic properties of BenLi (n=2--15) clusters from first principles |
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2008 Vol.17 (10): 3687-3695
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2718 |
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First-principles study on the effect of Hf content onmartensitic transformation temperatureof TiNiHf alloy |
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1101 |
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Hybrid CIS-DFT method to study electric field effects on electronic excited states of ethylene |
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2121 |
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Ab initio calculations of electronic structure of anatase TiO2 |
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