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Phonon transport properties of Janus Pb2XAs(X = P, Sb, and Bi) monolayers: A DFT study |
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Chin. Phys. B
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A ten-fold coordinated high-pressure structure in hafnium dihydrogen with increasing superconducting transition temperature induced by enhancive pressure |
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Diamond/c-BN van der Waals heterostructure with modulated electronic structures |
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67102 |
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Two-dimensional CrP2 with high specific capacity and fast charge rate for lithium-ion battery |
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106801 |
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First principles study of hafnium intercalation between graphene and Ir(111) substrate |
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Chin. Phys. B
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Boron at tera-Pascal pressures |
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X9 (B,B'=Sb, Bi; X=Cl, Br, I)[J]. Chinese Physics B, 2022,31(2): 27102-027102")'/>
Stability, electronic structure, and optical properties of lead-free perovskite monolayer Cs3B2X9 (B=Sb, Bi; X=Cl, Br, I) and bilayer vertical heterostructure Cs3B2X9/Cs3B2'X9 (B,B'=Sb, Bi; X=Cl, Br, I) |
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Strain-modulated ultrafast magneto-optic dynamics of graphene nanoflakes decorated with transition-metal atoms |
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Density functional theory investigation on lattice dynamics, elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z= Al, Ga) |
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High-throughput identification of one-dimensional atomic wires and first principles calculations of their electronic states |
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First principles study of behavior of helium at Fe(110)-graphene interface |
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First principles study of post-boron carbide phases with icosahedra broken |
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Chin. Phys. B
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A high-pressure study of Cr3C2 by XRD and DFT |
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First principles calculations on the thermoelectric properties of bulk Au2S with ultra-low lattice thermal conductivity |
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Significant role of nanoscale Bi-rich phase in optimizing thermoelectric performance of Mg3Sb2 |
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HfN2 monolayer: A new direct-gap semiconductor with high and anisotropic carrier mobility |
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First principles study of interactions of oxygen-carbon-vacancy in bcc Fe |
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First-principles study of structural, electronic, elastic, and thermal properties of Imm2-BC |
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Chin. Phys. B
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Anisotropic elastic properties and ideal uniaxial compressive strength of TiB2 from first principles calculations |
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Chin. Phys. B
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The structure and elasticity of phase B silicates under high pressure by first principles simulation |
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Density functional theory study of structural stability for gas hydrate |
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Chin. Phys. B
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Effect of P impurity on mechanical properties of NiAlΣ5 grain boundary: From perspectives of stress and energy |
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Chin. Phys. B
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89101 |
Dan Huang(黄丹), Hong Liu(刘红), Ming-Qiang Hou(侯明强), Meng-Yu Xie(谢梦雨), Ya-Fei Lu(鹿亚飞), Lei Liu(刘雷), Li Yi(易丽), Yue-Ju Cui(崔月菊), Ying Li(李营), Li-Wei Deng(邓力维), Jian-Guo Du(杜建国) |
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Elastic properties of CaCO3 high pressure phases from first principles |
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Chin. Phys. B
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67401 |
Chao-Jia Lv(吕超甲), Lei Liu(刘雷), Yang Gao(高阳), Hong Liu(刘红), Li Yi(易丽), Chun-Qiang Zhuang(庄春强), Ying Li(李营), |
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Structural, elastic, and vibrational properties of phase H: A first-principles simulation |
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Chin. Phys. B
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37302 |
Xue-Ke Wu(吴学科), Wei-Qi Huang(黄伟其), Zhong-Mei Huang(黄忠梅), Chao-Jian Qin(秦朝建), Tai-Ge Dong(董泰阁), Gang Wang(王刚), Yan-Lin Tang(唐延林) |
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Band structure of silicon and germanium thin films based on first principles |
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Chin. Phys. B
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23101 |
Xue-Lan Hu(胡雪兰), Ruo-Xi Zhao(赵若汐), Yang Luo(罗阳), Qing-Gong Song(宋庆功) |
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Effect of P impurity on NiAlΣ5 grain boundary from first-principles study |
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Chin. Phys. B
2017 Vol.26 (2): 23101-023101
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76104 |
M Shakil, Muhammad Zafar, Shabbir Ahmed, Muhammad Raza-ur-rehman Hashmi, M A Choudhary, T Iqbal |
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Theoretical calculations of structural, electronic, and elastic properties of CdSe1-xTex: A first principles study |
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Chin. Phys. B
2016 Vol.25 (7): 76104-076104
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38504 |
Yan-Wen Chen(陈燕文), Zhen Tan(谭桢), Lian-Feng Zhao(赵连锋), Jing Wang(王敬), Yi-Zhou Liu(刘易周),Chen Si(司晨), Fang Yuan(袁方), Wen-Hui Duan(段文晖), Jun Xu(许军) |
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Mobility enhancement of strained GaSb p-channel metal—oxide—semiconductor field-effect transistorswith biaxial compressive strain |
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Chin. Phys. B
2016 Vol.25 (3): 38504-038504
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16701 |
Shi-Quan Feng(冯世全), Hua-Ping Zang(臧华平), Yong-Qiang Wang(王永强), Xin-Lu Cheng(程新路), Jin-Sheng Yue(岳金胜) |
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Ab initio investigation of photoinduced non-thermal phase transition in β -cristobalite |
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Chin. Phys. B
2016 Vol.25 (1): 16701-016701
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127401 |
Liu Lei (刘雷), Lv Chao-Jia (吕超甲), Zhuang Chun-Qiang (庄春强), Yi Li (易丽), Liu Hong (刘红), Du Jian-Guo (杜建国) |
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First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa |
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Chin. Phys. B
2015 Vol.24 (12): 127401-127401
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120502 |
Li Xiao-Ping (李小平), Sun Shun-Ping (孙顺平), Yu Yun (于赟), Wang Hong-Jin (王洪金), Jiang Yong (江勇), Yi Dan-Qing (易丹青) |
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Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi2 |
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Chin. Phys. B
2015 Vol.24 (12): 120502-120502
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86102 |
Li Hui (李晖), Fu Hui-Xia (付会霞), Meng Sheng (孟胜) |
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Silicene: from monolayer to multilayer–A concise review |
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Chin. Phys. B
2015 Vol.24 (8): 86102-086102
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88101 |
Chen Jun-Jun (陈俊俊), Duan Ji-Zheng (段济正), Zhao Da-Qiang (赵大强), Zhang Jian-Rong (张建荣), Yang Yang (杨阳), Duan Wen-Shan (段文山) |
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Theoretical study of the effects of vacancy and oxygen impurity on Ti2GaC |
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Chin. Phys. B
2015 Vol.24 (8): 88101-088101
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76106 |
Muhammad Zafar, Shabbir Ahmed, M. Shakil, M. A. Choudhary, K. Mahmood |
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Theoretical investigation of sulfur defects on structural, electronic, and elastic properties of ZnSe semiconductor |
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Chin. Phys. B
2015 Vol.24 (7): 76106-076106
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53101 |
Li Qiang (李强), Zhang Rui (张锐), Lv Tian-Quan (吕天全), Zheng Li-Mei (郑立梅) |
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Piezoelectricity in K1-xNaxNbO3: First-principles calculation |
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Chin. Phys. B
2015 Vol.24 (5): 53101-053101
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26801 |
Lu Zhan-Sheng (路战胜), He Bing-Ling (赫丙玲), Ma Dong-Wei (马东伟), Yang Zong-Xian (杨宗献) |
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Coadsorption of gold with chlorine on CeO2 (111) surfaces: A first principles study |
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Chin. Phys. B
2015 Vol.24 (2): 26801-026801
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117102 |
Li Chun-Xia (李春霞), Dang Sui-Hu (党随虎), Wang Li-Ping (王丽萍), Zhang Cai-Li (张彩丽), Han Pei-De (韩培德) |
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First-principles study of the effects of selected interstitial atoms on the generalized stacking fault energies, strength, and ductility of Ni |
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Chin. Phys. B
2014 Vol.23 (11): 117102-117102
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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]
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87103 |
T. Djaafri, A. Djaafri, A. Elias, G. Murtaza, R. Khenata, R. Ahmed, S. Bin Omran, D. Rached |
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Investigations of the half-metallic behavior and the magnetic and thermodynamic properties of half-Heusler CoMnTe and RuMnTe compounds：A first-principles study |
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Chin. Phys. B
2014 Vol.23 (8): 87103-087103
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107105 |
Sun Xiao-Wei (孙晓玮), Zhang Xin-Yu (张新宇), Zhang Su-Hong (张素红), Zhu Yan (朱岩), Wang Li-Min (王利民), Zhang Shi-Liang (张世良), Ma Ming-Zhen (马明臻), Liu Ri-Ping (刘日平) |
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The structural, elastic, and electronic properties of ZrxNb1-xC alloys from first principle calculations |
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Chin. Phys. B
2013 Vol.22 (10): 107105-107105
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87102 |
Liu Xian-Kun (刘显坤), Liu Cong (刘聪), Zheng Zhou (郑洲), Lan Xiao-Hua (兰晓华) |
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First-principles investigation on the structural and elastic properties of cubic-Fe2 TiAl under high pressures |
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Chin. Phys. B
2013 Vol.22 (8): 87102-087102
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77103 |
Hou Qing-Yu (侯清玉), Li Ji-Jun (李继军), Ying Chun (迎春), Zhao Chun-Wang (赵春旺), Zhao Er-Jun (赵二俊), Zhang Yue (张跃) |
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First-principles study on the effect of high In doping on the conductivity of ZnO |
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Chin. Phys. B
2013 Vol.22 (7): 77103-077103
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47506 |
Song Zhe-Wen (宋哲文), Liu Bang-Gui (刘邦贵) |
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Electronic structure and magnetic and optical properties of double perovskite Bi2FeCrO6 from first-principles investigation |
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Chin. Phys. B
2013 Vol.22 (4): 47506-047506
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36401 |
Liu Li-Ying (刘立英), Wang Ru-Zhi (王如志), Zhu Man-Kang (朱满康), Hou Yu-Dong (侯育冬) |
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Site occupation of doping La3+ cations and phase transition in Na0.5Bi0.5TiO3–BaTiO3 solid solution |
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Chin. Phys. B
2013 Vol.22 (3): 36401-036401
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36301 |
Yang Ze-Jin(杨则金), Guo Yun-Dong(郭云东), Linghu Rong-Feng(令狐荣锋), and Yang Xiang-Dong(杨向东) |
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First-principles calculation of the lattice compressibility, elastic anisotropy and thermodynamic stability of V2GeC |
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Chin. Phys. B
2012 Vol.21 (3): 36301-036301
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77103 |
Zhu Feng(朱峰), Dong Shan(董珊), and Cheng Gang(承刚) |
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MgO-decorated carbon nanotubes for CO2 adsorption: first principles calculations |
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Chin. Phys. B
2011 Vol.20 (7): 77103-077103
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37101 |
Xu Yu-Jiang-Zi(许昱江子), Shang Jia-Xiang(尚家香), and Wang Fu-He(王福合) |
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First-principles study of electronic properties and stability of Nb5SiB2 (001) surface |
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Chin. Phys. B
2011 Vol.20 (3): 37101-037101
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127102 |
Zhang Sha(张莎), Pang Hua(庞华), Fang Yang(方阳), and Li Fa-Shen(李发伸) |
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Electronic structures and magnetocrystalline anisotropy energies of ordered Co1-xNix alloys: a first principles study |
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Chin. Phys. B
2010 Vol.19 (12): 127102-127102
[Abstract]
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[PDF 321 KB]
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127001 |
Shi Li-Bin(史力斌), Jin Jian-Wei(金健维), and Zhang Tian-Qian(张天羡) |
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Magnetic properties of nitrogen doped ZnO |
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Chin. Phys. B
2010 Vol.19 (12): 127001-127001
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726 |
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A study on strain affecting electronic structures and optical properties of wurtzite Mg0.25 Zn0.75O by first-principles |
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Chin. Phys. B
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4418 |
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Lattice strain and p-d repulsion affecting electronic structure of wurtzite Zn1-xCdxO alloys |
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Chin. Phys. B
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4339 |
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First-principles calculations for the elastic properties of Ni-base model superalloys: Ni/Ni3Al multilayers |
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Chin. Phys. B
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499 |
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Thermoelasticity of CaO from first principles |
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Chin. Phys. B
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[Abstract]
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3863 |
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First principles study on the electronic structure and magnetism of Fe1-xCoxSi alloys |
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3042 |
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First principles studies on the electronic structures of LiMxFe1-xPO4 (M=Co, Ni and Rh) |
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1585 |
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First principles study on the structural,electronic and optical properties of diluted magnetic semiconductors Zn1-xCoxX (X=S, Se, Te) |
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