Special points for Brillouin-zone integrations

Cited by (1,051)

Items 701–800 of 1,051

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2. Selective CO-to-acetate electroreduction via intermediate adsorption tuning on ordered Cu–Pd sites
   Yali Ji, Zheng Chen, Ruilin Wei, Chao Yang, Yuhang Wang, Jie Xu, Hao Zhang, Anxiang Guan, Jiatang Chen, Tsun‐Kong Sham et al. · 2022 · Nature Catalysis
3. Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations
   Cesare Franchini, R. Podloucky, Joachim A. Paier, Martijn Marsman, Georg Kresse · 2007 · Physical Review B
4. Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys
   Stefano Curtarolo A, Dane D. Morgan, Gerbrand Ceder · 2005 · Calphad
5. Enhanced Visible-Light Photocatalytic Activity of BiOI/BiOCl Heterojunctions: Key Role of Crystal Facet Combination
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6. PyProcar: A Python library for electronic structure pre/post-processing
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7. Formation Mechanism of H 2 T i 3 O 7 Nanotubes
   S. Zhang, Lian‐Mao Peng, Qing Chen, G. H. Du, Graham Dawson, Wuzong Zhou · 2003 · Physical Review Letters
8. First-principles study of the adsorption of atomic H on Ni (111), (100) and (110)
   Georg Kresse, J. Häfner · 2000 · Surface Science
9. Why is sodium-intercalated graphite unstable?
   Hiroki Moriwake, Akihide Kuwabara, Craig A. J. Fisher, Yuichi Ikuhara · 2017 · RSC Advances
10. First‐Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine‐Learning Interatomic Potentials
    Bohayra Mortazavi, Mohammad Silani, Evgeny V. Podryabinkin, Timon Rabczuk, Xiaoying Zhuang, Alexander V. Shapeev · 2021 · Advanced Materials
11. Conductive Metal–Organic Frameworks with Tunable Dielectric Properties for Boosting Electromagnetic Wave Absorption
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12. Theoretical insights into a potential lead-free hybrid perovskite: substituting Pb 2+ with Ge 2+
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13. Distinguishing between chemical bonding and physical binding using electron localization function (ELF)
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14. Half-metallic ferromagnetism in Cu-doped ZnO: Density functional calculations
    Lin-Hui Ye, Arthur J Freeman, B. Delley · 2006 · Physical Review B
15. First-Principles Investigations of Metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co, and Ir) Doped Hexagonal Boron Nitride Nanosheets: Stability and Catalysis of CO Oxidation
    Sen Lin, Xinxin Ye, Ryan S. Johnson, Hua Guo · 2013 · The Journal of Physical Chemistry C
16. Semiconductor Charge Densities with Hard-Core and Soft-Core Pseudopotentials
    Donald R. Hamann · 1979 · Physical Review Letters
17. All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method
    Rici Yu, David Joseph Singh, Henry Krakauer · 1991 · Physical review. B, Condensed matter
18. Empirical potential derivation for ionic materials
    Julian D. Gale · 1996 · Philosophical Magazine B
19. Band structure engineering of semiconductors for enhanced photoelectrochemical water splitting: The case of TiO2
    Wan‐Jian Yin, Houwen Tang, Su‐Huai Wei, Mowafak M. Al-Jassim, John A. A. Turner, Yanfa Yan · 2010 · Physical Review B
20. Effect of chemical doping of boron and nitrogen on the electronic, optical, and electrochemical properties of carbon nanotubes
    Debnarayan Jana, Chia‐Liang Sun, Li–Chyong Chen, Kuei‐Hsien Chen · 2013 · Progress in Materials Science
21. Carrier-mediated magnetoelectricity in complex oxide heterostructures
    James M. Rondinelli, Massimiliano Stengel, Nicola A. Spaldin · 2007 · Nature Nanotechnology
22. Facet Energy versus Enzyme-like Activities: The Unexpected Protection of Palladium Nanocrystals against Oxidative Damage
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23. Hydrogen in aluminum: First-principles calculations of structure and thermodynamics
    Chris M. Wolverton, Vidvuds Ozoliņš, Mark Asta · 2004 · Physical Review B
24. Ab initiostudy of BaTiO3 and PbTiO3 surfaces in external electric fields
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25. Structural origin of the high-voltage instability of lithium cobalt oxide
    Jianyuan Li, Cong Lin, Mouyi Weng, Yi Qiu, Pohua Chen, Kai Yang, Weiyuan Huang, Yuexian Hong, Jian Li, Ming‐Jian Zhang et al. · 2021 · Nature Nanotechnology
26. Dual-atom Pt heterogeneous catalyst with excellent catalytic performances for the selective hydrogenation and epoxidation
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27. BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
    Giovanni Pizzi, Dmitri Volja, Boris Kozinsky, Marco Fornari, Nicola Marzari · 2013 · Computer Physics Communications
28. Theory of Li in ZnO: A limitation for Li-based p -type doping
    M. G. Wardle, J. P. Goss, P. R. Briddon · 2005 · Physical Review B
29. Functionalization of monolayer MoS2 by substitutional doping: A first-principles study
    Yue Qu, Shengli Chang, Shiqiao Qin, Jingbo Li · 2013 · Physics Letters A
30. Ab initio statistical mechanics of the ferroelectric phase transition in PbTiO 3
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31. Discovery of hexagonal ternary phase Ti2InB2 and its evolution to layered boride TiB
    Junjie Wang, Tian‐Nan Ye, Yutong Gong, Jiazhen Wu, Nanxi Miao, Tomofumi Tada, Hideo Hosono · 2019 · Nature Communications
32. A Defect Engineered Electrocatalyst that Promotes High-Efficiency Urea Synthesis under Ambient Conditions
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33. First-principles study of structural, elastic and electronic properties of α-, β- and γ-graphyne
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34. Stacking in Bulk and Bilayer Hexagonal Boron Nitride
    Gabriel C. Constantinescu, Agnieszka Beata Kuc, Thomas Heine · 2013 · Physical Review Letters
35. Multi-fidelity machine learning models for accurate bandgap predictions of solids
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36. Janus Structures of Transition Metal Dichalcogenides as the Heterojunction Photocatalysts for Water Splitting
    Yujin Ji, Mingye Yang, Haiping Lin, Tingjun Hou, Lu Wang, Youyong Li, Shuit‐Tong Lee · 2018 · The Journal of Physical Chemistry C
37. Tunable Electronic and Optical Properties of Monolayer and Multilayer Janus MoSSe as a Photocatalyst for Solar Water Splitting: A First-Principles Study
    Zhaoyong Guan, Shuang Ni, Shuanglin Hu · 2018 · The Journal of Physical Chemistry C
38. Hydrated Intercalation for High‐Performance Aqueous Zinc Ion Batteries
    Jaeho Shin, Dong Shin Choi, Hyeon Jeong Lee, Yousung Jung, Jang Wook Choi · 2019 · Advanced Energy Materials
39. Densely Populated Isolated Single CoN Site for Efficient Oxygen Electrocatalysis
    Jiabin Wu, He Zhou, Qun Li, Ming Chen, Jun Wan, Nian Zhang, Liukang Xiong, Song Li, Bao Yu Xia, Guang Feng et al. · 2019 · Advanced Energy Materials
40. Tuning of the electronic and optical properties of single-layer black phosphorus by strain
    Deniz Çakır, Hasan Şahin, François Maria Peeters · 2014 · Physical Review B
41. Dynamic Stereochemical Activity of the Sn 2+ Lone Pair in Perovskite CsSnBr 3
    Douglas H. Fabini, Geneva Laurita, Jonathon S. Bechtel, Constantinos C. Stoumpos, Hayden A. Evans, Athanassios G. Kontos, Yannis S. Raptis, Polycarpos Falaras, Anton Van der Ven, Mercouri G. Kanatzidis et al. · 2016 · Journal of the American Chemical Society
42. Experimental and theoretical characterization of ordered MAX phases Mo2TiAlC2 and Mo2Ti2AlC3
    Babak Anasori, Martin Dahlqvist, Joseph Halim, Eun Ju Moon, Jun Lu, Brian C. Hosler, E. N. Caspi, Steven J. May, Lars Hultman, Per Eklund et al. · 2015 · Journal of Applied Physics
43. Ab initio calculation of the thermodynamic properties and atomic temperature factors of SiO 2 α-quartz and stishovite
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44. First-principles investigation of ferromagnetism and ferroelectricity in bismuth manganite
    Nicola A. Spaldin, Karin M. Rabe · 1999 · Physical review. B, Condensed matter
45. Octahedral Rotation‐Induced Ferroelectricity in Cation Ordered Perovskites
    James M. Rondinelli, Craig J. Fennie · 2012 · Advanced Materials
46. Band-gap engineering for removing shallow traps in rare-earth Lu 3 Al 5 O 12 garnet scintillators using Ga 3 + doping
    Mauro Fasoli, A. Vedda, Martin Nikl, Chao Jiang, Blas Pedro Uberuaga, David A. Andersson, Kenneth J. McClellan, Christopher R. Stanek · 2011 · Physical Review B
47. Tuning Electronic Structure of Bilayer MoS2 by Vertical Electric Field: A First-Principles Investigation
    Qihang Liu, Linze Li, Yafei Li, Zhengxiang Gao, Zhongfang Chen, Jing Lü · 2012 · The Journal of Physical Chemistry C
48. Polar metals by geometric design
    T. H. Kim, Danilo Puggioni, Yakun Yuan, L. Xie, Hua Zhou, Neil Campbell, Philip J. Ryan, Yongseong Choi, Jong‐Woo Kim, J. J. Patzner et al. · 2016 · Nature
49. Unveiling the charge transfer dynamics steered by built-in electric fields in BiOBr photocatalysts
    Zhishan Luo, Xiaoyuan Ye, Shijia Zhang, Sikang Xue, Can Yang, Yidong Hou, Wandong Xing, Rong Yu, Jie Sun, Zhiyang Yu et al. · 2022 · Nature Communications
50. Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors
    Yoon‐Suk Kim, Martijn Marsman, Georg Kresse, Fabien Tran, Peter Blaha · 2010 · Physical Review B
51. Energetic and Electronic Structure Analysis of Intrinsic Defects in SnO2
    Kate G. Godinho, Aron Walsh, Graeme W. Watson · 2008 · The Journal of Physical Chemistry C
52. Application of semiempirical long‐range dispersion corrections to periodic systems in density functional theory
    Torsten Kerber, Marek Sierka, Joachim Sauer · 2008 · Journal of Computational Chemistry
53. Analysis and prediction of mid-IR nonlinear optical metal sulfides with diamond-like structures
    Fei Liang, Lei Kang, Zheshuai Lin, Yicheng Wu, Chuangtian Chen · 2016 · Coordination Chemistry Reviews
54. Magnetic behavior and spin-lattice coupling in cleavable van der Waals layered CrCl3 crystals
    Michael A. McGuire, Genevieve Clark, Santosh KC, W. Michael Chance, G. E. Jellison, Valentino R. Cooper, Xiaodong Xu, Brian C. Sales · 2017 · Physical Review Materials
55. Quantifying octahedral rotations in strained perovskite oxide films
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56. Mechanical properties of graphene oxides
    Lizhao Liu, Junfeng Zhang, Jijun Zhao, Feng Liu · 2012 · Nanoscale
57. Exceptional plasticity in the bulk single-crystalline van der Waals semiconductor InSe
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58. A new cathode material for super-valent battery based on aluminium ion intercalation and deintercalation
    Wei Alex Wang, Bo Jiang, Weiyi Xiong, He Sun, Zheshuai Lin, Liwen Hu, Jiguo Tu, Jungang Hou, Hongmin Zhu, Shuqiang Jiao · 2013 · Scientific Reports
59. First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach
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60. Band nesting and the optical response of two-dimensional semiconducting transition metal dichalcogenides
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61. High-energy metal–organic frameworks (HE-MOFs): Synthesis, structure and energetic performance
    Sheng Zhang, Qi Yang, Xiangyu Liu, Xiaoni Qu, Qing Wei, Gang Xie, Sanping Chen, Shengli Gao · 2015 · Coordination Chemistry Reviews
62. Elastic, electronic and optical properties of ZnS, ZnSe and ZnTe under pressure
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63. Promotion of -mediated carbon removal by nanostructured / interfaces in solid oxide fuel cells
    Lei Yang, Y. Choi, W. Qin, Hai-Yan Chen, Kevin S Blinn, Ming-Fei Liu, Ping Liu, J. Bai, T. Tyson, Mei-Lin Liu · 2011 · Nature Communications
64. Polyoxometalated metal-organic framework superstructure for stable water oxidation
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65. Band gap and stability in the ternary intermetallic compounds NiSnM(M=Ti,Zr,Hf): A first-principles study
    Serdar Öğüt, Karin M. Rabe · 1995 · Physical review. B, Condensed matter
66. Generalized-stacking-fault energy surface and dislocation properties of aluminum
    Gang Lü, Nicholas Kioussis, Vasily V. Bulatov, Efthimios Kaxiras · 2000 · Physical review. B, Condensed matter
67. Visualization of moiré superlattices
    L. J. McGilly, Alexander Kerelsky, Nathan Finney, Konstantin Shapovalov, En-Min Shih, Augusto Ghiotto, Yihang Zeng, Samuel L. Moore, Wenjing Wu, Yusong Bai et al. · 2020 · Nature Nanotechnology
68. Electronic Structure Modeling of Metal–Organic Frameworks
    Jenna L. Mancuso, Austin M. Mroz, Khoa N. Le, Christopher H. Hendon · 2020 · Chemical Reviews
69. Molecular-level insight into photocatalytic CO2 reduction with H2O over Au nanoparticles by interband transitions
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70. Elasticity of hexagonal BeO
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71. Extremely Slow Photoconductivity Response of CH3NH3PbI3 Perovskites Suggesting Structural Changes under Working Conditions
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72. An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm
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73. Adatom Kinetics On and Below the Surface: The Existence of a New Diffusion Channel
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74. Enhanced Li‐Ion Accessibility in MXene Titanium Carbide by Steric Chloride Termination
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75. Reversely trapping atoms from a perovskite surface for high-performance and durable fuel cell cathodes
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76. Physisorption of nucleobases on graphene: Density-functional calculations
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77. Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations
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78. Reaction Mechanisms for the CO Oxidation on Au/CeO2 Catalysts: Activity of Substitutional Au3+/Au+ Cations and Deactivation of Supported Au+ Adatoms
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79. Group IV Graphene- and Graphane-Like Nanosheets
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80. Synchronization of animal population dynamics by large-scale climate
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81. Mechanistic Insight into the Chemical Exfoliation and Functionalization of Ti 3 C 2 MXene
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82. Steering elementary steps towards efficient alkaline hydrogen evolution via size-dependent Ni/NiO nanoscale heterosurfaces
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83. Vacancy trapping mechanism for hydrogen bubble formation in metal
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84. Catalytic activity of Co–N x /C electrocatalysts for oxygen reduction reaction: a density functional theory study
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85. Ferroelectric Domain Wall Induced Band Gap Reduction and Charge Separation in Organometal Halide Perovskites
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86. Tailoring magnetic behavior of CoFeMnNiX (X = Al, Cr, Ga, and Sn) high entropy alloys by metal doping
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87. Systematic study of adsorption of single atoms on a carbon nanotube
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88. First-principles study of the electronic properties of graphite
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89. Density functional calculation of transition metal adatom adsorption on graphene
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90. Mo 2 C as a high capacity anode material: a first-principles study
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91. Electronic Structural Moiré Pattern Effects on MoS 2 /MoSe 2 2D Heterostructures
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92. Regulating Li deposition at artificial solid electrolyte interphases
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93. Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations
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94. Surface coordination layer passivates oxidation of copper
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95. X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and α -quartz
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96. CO2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis
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97. Engineering covalently bonded 2D layered materials by self-intercalation
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98. Synergistically optimized electrical and thermal transport properties of SnTe via alloying high-solubility MnTe
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99. Consequences of Metal–Oxide Interconversion for C–H Bond Activation during CH4Reactions on Pd Catalysts
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100. Magnetic remanence in single atoms
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