Special points for Brillouin-zone integrations

Cited by (1,047)

Items 901–1,000 of 1,047

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2. The high conductivity of iron and thermal evolution of the Earth’s core
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3. Hydrothermal Carbon from Biomass: Structural Differences between Hydrothermal and Pyrolyzed Carbons via 13C Solid State NMR
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4. Titanium Trisulfide Monolayer: Theoretical Prediction of a New Direct‐Gap Semiconductor with High and Anisotropic Carrier Mobility
   Jun Dai, Xiao Cheng Zeng · 2015 · Angewandte Chemie International Edition
5. Interfacial Electronic Properties Dictate Li Dendrite Growth in Solid Electrolytes
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6. Nitrogen and sulfur co-doped TiO 2 nanosheets with exposed {001} facets: synthesis, characterization and visible-light photocatalytic activity
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7. Linear augmented-plane-wave calculation of the structural properties of bulk Cr, Mo, and W
   Leonard F. Mattheiss, Donald R. Hamann · 1986 · Physical review. B, Condensed matter
8. Ab initiostudy of BaTiO 3 surfaces
   J. Padilla, David H. Vanderbilt · 1997 · Physical review. B, Condensed matter
9. Direct observation of an abrupt insulator-to-metal transition in dense liquid deuterium
   Marcus D. Knudson, M. P. Desjarlais, Andreas Becker, Ray Lemke, Kyle Cochrane, Mark E. Savage, David E. Bliss, Thomas R. Mattsson, R. Redmer · 2015 · Science
10. Ab initiosupercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors
    Ádám Gali, Maria Fyta, Efthimios Kaxiras · 2008 · Physical Review B
11. n -type doping of oxides by hydrogen
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12. Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions
    Dario Alfè, Geoffrey David Price, Michael J. Gillan · 2001 · Physical review. B, Condensed matter
13. Modulation of the Electronic Properties of Ultrathin Black Phosphorus by Strain and Electrical Field
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14. Chemically induced transformation of chemical vapour deposition grown bilayer graphene into fluorinated single-layer diamond
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15. Band engineering at interfaces: theory and numerical experiments
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16. Design of Effective Catalysts for Selective Alkyne Hydrogenation by Doping of Ceria with a Single-Atom Promotor
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17. Pinpointing the axial ligand effect on platinum single-atom-catalyst towards efficient alkaline hydrogen evolution reaction
    Zhang, Tianyu, Jin, Jing, Chen, Junmei, Fang, Yingyan, Han, Xu, Chen, Jiayi, Li, Yaping, Wang, Yu, Liu, Junfeng, Wang, Lei · 2022 · Nature Communications
18. Band-to-Band Visible-Light Photon Excitation and Photoactivity Induced by Homogeneous Nitrogen Doping in Layered Titanates
    Gang Liu, Lianzhou Wang, Chenghua Sun, Xiaoxia Yan, Xuewen Wang, Zhi‐Gang Chen, Sean Campbell Smith, Hui–Ming Cheng, Gao Qing Lu · 2009 · Chemistry of Materials
19. Abinitiostudy of oxygen point defects in GaAs, GaN, and AlN
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20. Graphite as Cointercalation Electrode for Sodium‐Ion Batteries: Electrode Dynamics and the Missing Solid Electrolyte Interphase (SEI)
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21. Few-Nanometer-Sized α-CsPbI 3 Quantum Dots Enabled by Strontium Substitution and Iodide Passivation for Efficient Red-Light Emitting Diodes
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22. Tunable and sizable band gap in silicene by surface adsorption
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23. FSI-inspired solvent and “full fluorosulfonyl” electrolyte for 4 V class lithium-metal batteries
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24. Flexible two-dimensional indium tin oxide fabricated using a liquid metal printing technique
    Robi Shankar Datta, Nitu Syed, Ali Zavabeti, Azmira Jannat, Md Mohiuddin, Md. Rokunuzzaman, Baoyue Zhang, Md. Ataur Rahman, Paul Atkin, Kibret A. Messalea et al. · 2020 · Nature Electronics
25. High-power lithium–selenium batteries enabled by atomic cobalt electrocatalyst in hollow carbon cathode
    Hao Tian, Huajun Tian, Shijian Wang, Shuangming Chen, Fan Zhang, Li Song, Hao Liu, Jian Liu, Guoxiu Wang · 2020 · Nature Communications
26. Polyethylene Hydrogenolysis at Mild Conditions over Ruthenium on Tungstated Zirconia
    Cong Wang, Tianjun Xie, Pavel A. Kots, Brandon C. Vance, Kewei Yu, Pawan Kumar, Jiayi Fu, Sibao Liu, George Tsilomelekis, Eric A. Stach et al. · 2021 · JACS Au
27. Thermal Expansion, Anharmonicity and Temperature‐Dependent Raman Spectra of Single‐ and Few‐Layer MoSe 2 and WSe 2
    Dattatray J. Late, Sharmila N. Shirodkar, Umesh Vasudeo Waghmare, Vinayak P. Dravid, C. N. R. Rao · 2014 · ChemPhysChem
28. First-principles calculations of mechanical properties of TiC and TiN
    Yao Yang, Hao Lü, Chenjun Yu, Jiangbin Chen · 2009 · Journal of Alloys and Compounds
29. Microscopic origins of surface states on nitride surfaces
    Chris G. Van de Walle, David Segev · 2007 · Journal of Applied Physics
30. Defect Thermodynamics and Diffusion Mechanisms in Li2CO3 and Implications for the Solid Electrolyte Interphase in Li-Ion Batteries
    Siqi Shi, Yue Qi, Hong Li, Louis G. Hector · 2013 · The Journal of Physical Chemistry C
31. Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces
    Federico Calle‐Vallejo, José Ignacio Martínez, Juan María García-Lastra, Jan Rossmeisl, Marc T. M. Koper · 2012 · Physical Review Letters
32. The electronic, mechanical properties and theoretical hardness of chromium carbides by first-principles calculations
    Yefei Li, Yimin Gao, Bing Xiao, Ting Min, Ying Yang, Shengqiang Ma, Dawei Yi · 2011 · Journal of Alloys and Compounds
33. First-principles study on the interaction of H interstitials with grain boundaries in α - and γ -Fe
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34. The hydrogenation and direct desulfurization reaction pathway in thiophene hydrodesulfurization over MoS2 catalysts at realistic conditions: A density functional study
    Poul Georg Moses, Berit Hinnemann, Henrik Topsøe, Jens K. Nørskov · 2007 · Journal of Catalysis
35. Experimental and Theoretical Insights into the Hydrogen-Efficient Direct Hydrodeoxygenation Mechanism of Phenol over Ru/TiO 2
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36. Dirac node arcs in PtSn4
    Yun Wu, Lin‐Lin Wang, Eundeok Mun, Duane D. Johnson, Daixiang Mou, Lunan Huang, Yongbin Lee, Sergey L. Bud’ko, Paul C. Canfield, Adam Kaminski · 2016 · Nature Physics
37. Transition metal anchored C 2 N monolayers as efficient bifunctional electrocatalysts for hydrogen and oxygen evolution reactions
    Xu Zhang, An Chen, Zihe Zhang, Menggai Jiao, Zhen Ping Zhou · 2018 · Journal of Materials Chemistry A
38. Electronic and optical properties of lead-free hybrid double perovskites for photovoltaic and optoelectronic applications
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39. Revealing the Synergy between Oxide and Alloy Phases on the Performance of Bimetallic In–Pd Catalysts for CO 2 Hydrogenation to Methanol
    Jonathan L. Snider, Verena Streibel, McKenzie A. Hubert, Tej Salil Choksi, Eduardo Valle, David Chester Upham, Julia Schumann, Melis S. Duyar, Alessandro Gallo, Frank Abild‐Pedersen et al. · 2019 · ACS Catalysis
40. Tunable quadruple-well ferroelectric van der Waals crystals
    John A. Brehm, Sabine M. Neumayer, Lei Tao, Andrew O’Hara, Marius Chyasnavichus, Michael A. Susner, Michael A. McGuire, Sergei V. Kalinin, Stephen Jesse, Panchapakesan Ganesh et al. · 2019 · Nature Materials
41. Efficient blue electroluminescence from reduced-dimensional perovskites
    Shuai Yuan, Linjie Dai, Yuqi Sun, Florian Auras, Yuhang Zhou, Rui‐Zhi An, Yun Liu, Chenfeng Ding, Cathal Cassidy, Xun Hai Tang et al. · 2024 · Nature Photonics
42. Inter-site structural heterogeneity induction of single atom Fe catalysts for robust oxygen reduction
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43. Semimetallic molybdenum disulfide ultrathin nanosheets as an efficient electrocatalyst for hydrogen evolution
    Xu Sun, Jun Dai, Yuqiao Guo, Changzheng Wu, Fanting Hu, Jiyin Zhao, Xiao Cheng Zeng, Yi Xie · 2014 · Nanoscale
44. Quantum mechanical embedding theory based on a unique embedding potential
    Chen Huang, Michele Pavone, Emily A. Carter · 2011 · The Journal of Chemical Physics
45. Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries
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46. Topological insulators in the ordered double transition metals M2′M″C2 MXenes ( M′=Mo , W; M″=Ti , Zr, Hf)
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47. Metallic NiPS3@NiOOH Core–Shell Heterostructures as Highly Efficient and Stable Electrocatalyst for the Oxygen Evolution Reaction
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48. Effects of organic cations on the defect physics of tin halide perovskites
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49. Ab initio theory of the nitrogen‐vacancy center in diamond
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50. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
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51. Wafer-scale two-dimensional semiconductors from printed oxide skin of liquid metals
    Benjamin J. Carey, Jian Zhen Ou, Rhiannon M. Clark, Kyle J. Berean, Ali Zavabeti, Anthony S. R. Chesman, Salvy P. Russo, Desmond W. M. Lau, Zai‐Quan Xu, Qiaoliang Bao et al. · 2017 · Nature Communications
52. In situ formation of molecular Ni-Fe active sites on heteroatom-doped graphene as a heterogeneous electrocatalyst toward oxygen evolution
    Jiong Wang, Li‐Yong Gan, Wenyu Zhang, Yuecheng Peng, Hong Wu Yu, Qingyu Yan, Xing‐Hua Xia, Xin Wang · 2018 · Science Advances
53. Engineering atomic-level complexity in high-entropy and complex concentrated alloys
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54. Tuning lithium-peroxide formation and decomposition routes with single-atom catalysts for lithium–oxygen batteries
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55. An accurate and transferable machine learning potential for carbon
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56. Earth-abundant photocatalyst for H 2 generation from NH 3 with light-emitting diode illumination
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57. Tautomeric mixture coordination enables efficient lead-free perovskite LEDs
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58. Facet-dependent solar ammonia synthesis of BiOCl nanosheets via a proton-assisted electron transfer pathway
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59. Origin of Photocatalytic Activation of Silver Orthophosphate from First-Principles
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60. Theoretical stability and materials synthesis of a chemically ordered MAX phase, Mo2ScAlC2, and its two-dimensional derivate Mo2ScC2 MXene
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61. Regularized SCAN functional
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62. Antiferroelectricity in thin-film ZrO2 from first principles
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63. First Principles Calculations of Electronic Band Structure and Optical Properties of Cr-Doped ZnO
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64. High‐pressure elastic properties of major materials of Earth's mantle from first principles
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65. Effect of mixed surface terminations on the structural and electrochemical properties of two-dimensional Ti 3 C 2 T 2 and V 2 CT 2 MXenes multilayers
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66. Tailoring Binding Abilities by Incorporating Oxophilic Transition Metals on 3D Nanostructured Ni Arrays for Accelerated Alkaline Hydrogen Evolution Reaction
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67. Debye temperature and stiffness of carbon and boron nitride polymorphs from first principles calculations
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68. Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures
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69. van der Waals Stacking Induced Transition from Schottky to Ohmic Contacts: 2D Metals on Multilayer InSe
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70. Computational Evaluation of Electrocatalytic Nitrogen Reduction on TM Single-, Double-, and Triple-Atom Catalysts (TM = Mn, Fe, Co, Ni) Based on Graphdiyne Monolayers
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72. Interatomic force constants from first principles: The case of α-quartz
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73. Mechanisms for catalytic carbon nanofiber growth studied by ab initio density functional theory calculations
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74. Molecular Dynamics Simulations on O 2 Permeation through Nafion Ionomer on Platinum Surface
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76. Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and Pt
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77. Cluster expansion method for adsorption: Application to hydrogen chemisorption on graphene
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78. RETRACTED ARTICLE: Theory-guided Sn/Cu alloying for efficient CO2 electroreduction at low overpotentials
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79. The Comparison between Single Atom Catalysis and Surface Organometallic Catalysis
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80. Quantum Coherence Facilitates Efficient Charge Separation at a MoS2/MoSe2 van der Waals Junction
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81. Ultra high stiffness and thermal conductivity of graphene like C3N
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82. Rational Design via Synergistic Combination Leads to an Outstanding Deep-Ultraviolet Birefringent Li 2 Na 2 B 2 O 5 Material with an Unvalued B 2 O 5 Functional Gene
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83. Electronic structure and phase stability of GaAs1−x Nx alloys
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84. Theoretical evaluation of hydrogen storage capacity in pure carbon nanostructures
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89. Systematic generation of finite-range atomic basis sets for linear-scaling calculations
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90. Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors
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91. Electrochemical water splitting by gold: evidence for an oxide decomposition mechanism
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92. Converged properties of clean metal surfaces by all-electron first-principles calculations
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93. Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography
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94. Origin of Pronounced Nonlinear Band Gap Behavior in Lead–Tin Hybrid Perovskite Alloys
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95. Long-chain hydrocarbons by CO2 electroreduction using polarized nickel catalysts
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96. Ab initio studies of structural and electronic properties of Li4Ti5O12 spinel
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97. Hydrogen interaction with point defects in tungsten
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98. Strain-induced room-temperature ferroelectricity in SrTiO3 membranes
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99. Quadruple-band synglisis enables high thermoelectric efficiency in earth-abundant tin sulfide crystals
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100. Multiple topological states in iron-based superconductors
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