Special points for Brillouin-zone integrations

Cited by (1,047)

Items 401–500 of 1,047

1. Pressure dependence of the elastic moduli in aluminum-rich Al-Li compounds
   Michael J. Mehl · 1993 · Physical review. B, Condensed matter
2. Crystal structure and stability of complex precipitate phases in Al–Cu–Mg–(Si) and Al–Zn–Mg alloys
   Chris M. Wolverton · 2001 · Acta Materialia
3. First-principles calculation of the structure and magnetic phases of hematite
   G. Rollmann, A. Rohrbach, P. Entel, J. Häfner · 2004 · Physical Review B
4. Phosphorene analogues: Isoelectronic two-dimensional group-IV monochalcogenides with orthorhombic structure
   Lídia C. Gomes, Alexandra Carvalho · 2015 · Physical Review B
5. Hydrogen adsorption, absorption and diffusion on and in transition metal surfaces: A DFT study
   Peter A. Ferrin, Shampa Kandoi, Anand Udaykumar Nilekar, Manos Mavrikakis · 2012 · Surface Science
6. Room-Temperature Methane Conversion by Graphene-Confined Single Iron Atoms
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7. Redirecting dynamic surface restructuring of a layered transition metal oxide catalyst for superior water oxidation
   Jian Wang, Sejun Kim, Jiapeng Liu, Yang Gao, Subin Choi, Jeongwoo Han, Hyeyoung Shin, Sugeun Jo, Juwon Kim, Francesco Ciucci A et al. · 2021 · Nature Catalysis
8. Tuning local chemistry of P2 layered-oxide cathode for high energy and long cycles of sodium-ion battery
   Chenchen Wang, Luojia Liu, Shuo Zhao, Yanchen Liu, Yubo Yang, Haijun Yu, Suwon Lee, Gi‐Hyeok Lee, Yong‐Mook Kang, Rong Liu et al. · 2021 · Nature Communications
9. Active edge sites in MoSe ₂ and WSe ₂ catalysts for the hydrogen evolution reaction: a density functional study
   Tsai, Charlie, Chan, Karen, Abild-Pedersen, Frank, Nørskov, Jens K. · 2014 · Phys. Chem. Chem. Phys.
10. Customized reaction route for ruthenium oxide towards stabilized water oxidation in high-performance PEM electrolyzers
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11. Atomically dispersed Pt and Fe sites and Pt–Fe nanoparticles for durable proton exchange membrane fuel cells
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12. Self-Accelerating CO Sorption in a Soft Nanoporous Crystal
    Hiroshi Satō, Wataru Kosaka, Ryotaro Matsuda, Akihiro Hori, Yuh Hijikata, Rodion V. Belosludov, Shigeyoshi Sakaki, Masaki Takata, Susumu Kitagawa · 2013 · Science
13. Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study
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14. Scale-free ferroelectricity induced by flat phonon bands in HfO 2
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15. Hydroxylation of the surface of PbS nanocrystals passivated with oleic acid
    Danylo Zherebetskyy, Marcus Scheele, Yingjie Zhang, Noah D. Bronstein, Christopher Thompson, David K. Britt, Miquel Salmerón, A. Paul Alivisatos, Lin‐Wang Wang · 2014 · Science
16. Murnaghan’s equation of state for the electronic ground state energy
    V. G. Tyuterev, Nathalie Vast · 2006 · Computational Materials Science
17. Polymeric nitrogen
    C. Mailhiot, Lin Yang, Andrew K. McMahan · 1992 · Physical review. B, Condensed matter
18. Theoretical Insights into Superior Nitrate Reduction to Ammonia Performance of Copper Catalysts
    Tao Hu, Changhong Wang, Mengting Wang, Chang Ming Li, Chunxian Guo · 2021 · ACS Catalysis
19. High Catalytic Activity and Chemoselectivity of Sub-nanometric Pd Clusters on Porous Nanorods of CeO2 for Hydrogenation of Nitroarenes
    Sai Mei Zhang, Chun‐Ran Chang, Zheng‐Qing Huang, Jing Li, Zhemin Wu, Yuanyuan Ma, Zhiyun Zhang, Yong Wang, Yongquan Qu · 2016 · Journal of the American Chemical Society
20. Electronic properties of the MoS 2 -WS 2 heterojunction
    Krzysztof Kośmider, Joaquín Fernández-Rossier · 2013 · Physical Review B
21. Dielectric tensor, effective charges, and phonons in α-quartz by variational density-functional perturbation theory
    Xavier Gonze, Douglas C. Allan, Michael P. Teter · 1992 · Physical Review Letters
22. Electrochemical synthesis of nitric acid from air and ammonia through waste utilization
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23. Spin pinning effect to reconstructed oxyhydroxide layer on ferromagnetic oxides for enhanced water oxidation
    Tianze Wu, Xiao Ren, Yuanmiao Sun, Shengnan Sun, Guoyu Xian, Günther G. Scherer, Adrian C. Fisher, Daniel Mandler, Joel W. Ager, Alexis Grimaud et al. · 2021 · Nature Communications
24. Ab initio study of MnO and NiO
    Mike D. Towler, Neil L. Allan, N. M. Harrison, Victor R. Saunders, William C. Mackrodt, Edoardo Aprà · 1994 · Physical review. B, Condensed matter
25. Machine Learning a General-Purpose Interatomic Potential for Silicon
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26. Electrical conductivity for warm, dense aluminum plasmas and liquids
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27. Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI 2 compounds
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28. Carbon dissolution and diffusion in ferrite and austenite from first principles
    De‐en Jiang, Emily A. Carter · 2003 · Physical review. B, Condensed matter
29. Boosting the Photocatalytic Ability of Cu2O Nanowires for CO2 Conversion by MXene Quantum Dots
    Zhiping Zeng, Yibo Yan, Jie Chen, Ping Zan, Qinghua Tian, Peng Chen · 2018 · Advanced Functional Materials
30. Stability and Hydrolyzation of Metal Organic Frameworks with Paddle-Wheel SBUs upon Hydration
    Kui Tan, Nour Nijem, Pieremanuele Canepa, Qihan Gong, Jing Li, Timo Thonhauser, Yves Jean Chabal · 2012 · Chemistry of Materials
31. Compositional dependence of structural and electronic properties of Cu 2 ZnSn(S,Se) 4 alloys for thin film solar cells
    Shiyou Chen, Aron Walsh, Ji‐Hui Yang, Xiu Gong, Lin Sun, Ping-Xiong Yang, Jun-Hao CHU, Su‐Huai Wei · 2011 · Physical Review B
32. Ethylene-glycol ligand environment facilitates highly efficient hydrogen evolution of Pt/CoP through proton concentration and hydrogen spillover
    Li, Jiayuan, Liu, Han-Xuan, Gou, Wangyan, Zhang, Mingkai, Xia, Zhaoming, Zhang, Sai, Chang, Chun-Ran, Ma, Yuanyuan, Qu, Yongquan · 2019 · Energy & Environmental Science
33. Mechanical and Electronic Properties of MoS2 Nanoribbons and Their Defects
    Can Ataca, H. Şahin, E. Aktürk, S. Çiraci · 2011 · The Journal of Physical Chemistry C
34. A red metallic oxide photocatalyst
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35. Nickel supported on nitrogen-doped carbon nanotubes as hydrogen oxidation reaction catalyst in alkaline electrolyte
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36. Effects of strain on band structure and effective masses in MoS 2
    Hartwin Peelaers, Chris G. Van de Walle · 2012 · Physical Review B
37. Durable CO2 conversion in the proton-exchange membrane system
    Wensheng Fang, Wei Guo, Ruihu Lu, Ya Ping Yan, Xiaokang Liu, Dan Wu, Fu Min Li, Yansong Zhou, Chaohui He, Chenfeng Xia et al. · 2024 · Nature
38. Photocarrier relaxation pathway in two-dimensional semiconducting transition metal dichalcogenides
    Daichi Kozawa, Rajeev Kumar, Alexandra Carvalho, Kiran Kumar Amara, Weijie Zhao, Shunfeng Wang, Minglin Toh, R. M. Ribeiro, A. H. Castro Neto, Kazunari Matsuda et al. · 2014 · Nature Communications
39. Projection of plane-wave calculations into atomic orbitals
    Daniel Sánchez‐Portal, Emilio Artacho, Jose M Soler · 1995 · Solid State Communications
40. Room-temperature ductile inorganic semiconductor
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41. Lattice dynamics of BaTiO3, PbTiO3 , and PbZrO3 : A comparative first-principles study
    Philippe Ghosez, Eric Cockayne, Umesh Vasudeo Waghmare, K. M. Rabe · 1999 · Physical review. B, Condensed matter
42. Dirac Fermions in Borophene
    Baojie Feng, Osamu Sugino, Ro-Ya Liu, Jin Zhang, Ryu Yukawa, Mitsuaki Kawamura, Takushi Iimori, Howon Kim, Yukio Hasegawa, Hui Li et al. · 2017 · Physical Review Letters
43. Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces
    Shi, Chuan, Hansen, Heine A., Lausche, Adam C., Nørskov, Jens K. · 2014 · Physical Chemistry Chemical Physics
44. Above-room-temperature strong intrinsic ferromagnetism in 2D van der Waals Fe3GaTe2 with large perpendicular magnetic anisotropy
    Gaojie Zhang, Fei Guo, Hao Wu, Xiaokun Wen, Li Yang, Jin Wen, Wenfeng Zhang, Haixin Chang · 2022 · Nature Communications
45. Cooperativity and Dynamics Increase the Performance of NiFe Dry Reforming Catalysts
    Sung Min Kim, Paula M. Abdala, Tigran Margossian, Davood Hosseini, Lucas Foppa, Andaç Armutlulu, Wouter van Beek, Aleix Comas‐Vives, Christophe Copéret, Christoph Rüdiger Müller · 2017 · Journal of the American Chemical Society
46. Enabling high energy lithium metal batteries via single-crystal Ni-rich cathode material co-doping strategy
    Xing Ou, Tongchao Liu, Wentao Zhong, Xinming Fan, Xueyi Guo, Xiaojing Huang, Liang Cao, Junhua Hu, Bao Zhang, Yong S. Chu et al. · 2022 · Nature Communications
47. Ab initioinvestigation of hybrid organic-inorganic perovskites based on tin halides
    Ivo Borriello, Giovanni Cantele, D. Ninno · 2008 · Physical Review B
48. Beryllium-free Li4Sr(BO3)2 for deep-ultraviolet nonlinear optical applications
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49. Elastic, Electronic, and Optical Properties of Two-Dimensional Graphyne Sheet
    Jun Yong Kang, Jingbo Li, Fengmin Wu, Shu‐Shen Li, Jian‐Bai Xia · 2011 · The Journal of Physical Chemistry C
50. Temperature-dependent effective third-order interatomic force constants from first principles
    Olle Hellman, Igor A. Abrikosov · 2013 · Physical Review B
51. First-principles investigation of graphene fluoride and graphane
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52. How to represent crystal structures for machine learning: Towards fast prediction of electronic properties
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53. High temperature shockwave stabilized single atoms
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54. A facile and versatile method for preparation of colored TiO 2 with enhanced solar-driven photocatalytic activity
    Huaqiao Tan, Zhao Zhao, Mang Niu, Chengyu Mao, Dapeng Cao, Daojian Cheng, Pingyun Feng, Zaicheng Sun · 2014 · Nanoscale
55. Predicting twinning stress in fcc metals: Linking twin-energy pathways to twin nucleation
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56. Gold-Adatom-Mediated Bonding in Self-Assembled Short-Chain Alkanethiolate Species on the Au(111) Surface
    Petro Maksymovych, Dan C. Sorescu, John T. Jr. Yates · 2006 · Physical Review Letters
57. Predicting crystal structure by merging data mining with quantum mechanics
    Christopher C. Fischer, Kevin Tibbetts, Dane D. Morgan, Gerbrand Ceder · 2006 · Nature Materials
58. Chemical functionalization of graphene
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59. Sulfur/Oxygen Codoped Porous Hard Carbon Microspheres for High‐Performance Potassium‐Ion Batteries
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60. Confined linear carbon chains as a route to bulk carbyne
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61. Creation and Destruction of Morphotropic Phase Boundaries through Electrical Poling: A Case Study of Lead-Free ( Bi 1 / 2 Na 1 / 2 ) TiO 3 − BaTiO 3 Piezoelectrics
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62. First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al
    Shun‐Li Shang, Yi Wang, DongEung Kim, Zi‐Kui Liu · 2009 · Computational Materials Science
63. Production of Highly Monolayer Enriched Dispersions of Liquid-Exfoliated Nanosheets by Liquid Cascade Centrifugation
    Claudia Backes, Beata Maria Szydłowska, Andrew Harvey, Shengjun Yuan, Víctor Vega‐Mayoral, Ben R. Davies, Pei-Liang Zhao, Damien Hanlon, Elton J. G. Santos, Mikhail I. Katsnelson et al. · 2016 · ACS Nano
64. Factors in the Metal Doping of BiVO 4 for Improved Photoelectrocatalytic Activity as Studied by Scanning Electrochemical Microscopy and First-Principles Density-Functional Calculation
    Hyun S. Park, Kyoung E. Kweon, Heechang Ye, Eunsu Paek, Gyeong Soon Hwang, Allen J. Bard · 2011 · The Journal of Physical Chemistry C
65. Universal transition state scaling relations for (de)hydrogenation over transition metals
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66. Role of structural defects on the half-metallic character of Co2MnGe and Co2MnSi Heusler alloys
    Silvia Picozzi, Alessandra Continenza, Arthur J Freeman · 2004 · Physical Review B
67. Point-defect complexes and broadband luminescence in GaN and AlN
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68. Metal-Embedded Graphene: A Possible Catalyst with High Activity
    Yunhao Lu, Miao Zhou, Chun Zhang, Yuan Ping Feng · 2009 · The Journal of Physical Chemistry C
69. Oxygen Vacancy Structure Associated Photocatalytic Water Oxidation of BiOCl
    Hao Li, Jian Shang, Huijun Zhu, Zhiping Yang, Zhihui Ai, Lizhi Zhang · 2016 · ACS Catalysis
70. Colossal barocaloric effects in plastic crystals
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71. Suppression of magnetic ordering in XXZ-type antiferromagnetic monolayer NiPS3
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72. Large spin splitting in the conduction band of transition metal dichalcogenide monolayers
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73. Reversing the charge transfer between platinum and sulfur-doped carbon support for electrocatalytic hydrogen evolution
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74. Magnetic Properties and Diffusion of Adatoms on a Graphene Sheet
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75. A first principles comparison of the mechanism and site requirements for the electrocatalytic oxidation of methanol and formic acid over Pt
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76. Gas adsorption on MoS2 monolayer from first-principles calculations
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77. Towards identifying the active sites on RuO 2 (110) in catalyzing oxygen evolution
    Reshma R. Rao, Manuel J. Kolb, Niels Bendtsen Halck, Anders Filsøe Pedersen, Apurva Mehta, Hoydoo You, Kelsey A. Stoerzinger, Zhenxing Feng, Heine Anton Hansen, Hua Zhou et al. · 2017 · Energy & Environmental Science
78. Metal Thiophosphates with Good Mid-infrared Nonlinear Optical Performances: A First-Principles Prediction and Analysis
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79. Structural properties of ordered high-melting-temperature intermetallic alloys from first-principles total-energy calculations
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80. Finite basis set corrections to total energy pseudopotential calculations
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82. Impact of air exposure and surface chemistry on Li–Li 7 La 3 Zr 2 O 12 interfacial resistance
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84. Cu 2 ZnSnS 4 as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study
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85. Two-Dimensional Cu 2 Si Monolayer with Planar Hexacoordinate Copper and Silicon Bonding
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86. Calculated Phase Diagrams for the Electrochemical Oxidation and Reduction of Water over Pt(111)
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90. Strong interface-induced spin–orbit interaction in graphene on WS2
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91. Giant Anharmonicity and Nonlinear Electron-Phonon Coupling in MgB2 : A Combined First-Principles Calculation and Neutron Scattering Study
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95. Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures
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96. Raman Shifts in Electron-Irradiated Monolayer MoS 2
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97. Energetics of negatively curved graphitic carbon
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98. Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles
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99. Efficient oxygen reduction catalysis by subnanometer Pt alloy nanowires
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100. High-Entropy 2D Carbide MXenes: TiVNbMoC 3 and TiVCrMoC 3
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