From ultrasoft pseudopotentials to the projector augmented-wave method

Kresse, G., Joubert, D.·1999·Physical Review B

Cited by (1,098)

Items 601–700 of 1,098

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  5. Deep-Ultraviolet Nonlinear Optical Crystals: Ba3P3O10X (X = Cl, Br)
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  6. Operando time-resolved X-ray absorption spectroscopy reveals the chemical nature enabling highly selective CO2 reduction
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  10. Atomistic Mechanisms Underlying Selectivities in C<sub>1</sub> and C<sub>2</sub> Products from Electrochemical Reduction of CO on Cu(111)
    Xiao, Hai, Cheng, Tao, Goddard, William A. · 2017 · Journal of the American Chemical Society
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  12. O-vacancy as the origin of negative bias illumination stress instability in amorphous In–Ga–Zn–O thin film transistors
    Byungki Ryu, Hyeon-Kyun Noh, Eun-Ae Choi, K. J. Chang · 2010 · Applied Physics Letters
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    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
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  17. Hydrogenated Cs2AgBiBr6 for significantly improved efficiency of lead-free inorganic double perovskite solar cell
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  18. Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization
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  19. Activating the hydrogen evolution and overall water splitting performance of NiFe LDH by cation doping and plasma reduction
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    Libor Kovařík, Raymond R. Unocic, Ju Li · 2009 · Progress in Materials Science
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  22. 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
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  24. Magnetic Properties and Diffusion of Adatoms on a Graphene Sheet
    P. O. Lehtinen, Adam Stuart Foster, Andrés Ayuela, Arkady V. Krasheninnikov, K. Nordlund, R. M. Nieminen · 2003 · Physical Review Letters
  25. Chalcogenide Perovskites for Photovoltaics
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  26. Valence and Conduction Band Densities of States of Metal Halide Perovskites: A Combined Experimental–Theoretical Study
    James J. Endres, David A. Egger, Michael Kulbak, Ross A. Kerner, Lianfeng Zhao, Scott H. Silver, Gary Hodes, Barry P. Rand, David Cahen, Leeor Kronik et al. · 2016 · The Journal of Physical Chemistry Letters
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    Wei-Feng Tsai, Cheng Huang, Tay‐Rong Chang, Hsin Lin, Horng‐Tay Jeng, Arun Bansil · 2013 · Nature Communications
  28. Broad temperature plateau for high ZTs in heavily doped p-type SnSe single crystals
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  29. Phosphorus-Mo 2 C@carbon nanowires toward efficient electrochemical hydrogen evolution: composition, structural and electronic regulation
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    Hao Li, Jian Shang, Huijun Zhu, Zhiping Yang, Zhihui Ai, Lizhi Zhang · 2016 · ACS Catalysis
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  39. Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M 2 (dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
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  48. Two-Dimensional Cu 2 Si Monolayer with Planar Hexacoordinate Copper and Silicon Bonding
    Li-Ming Yang, Vladimir Bačić, Ivan A. Popov, Alexander I. Boldyrev, Thomas Heine, Thomas Frauenheim, Eric Ganz · 2015 · Journal of the American Chemical Society
  49. Origin of low thermal conductivity in SnSe
    Yu Xiao, Cheng Chang, Yanling Pei, Di Wu, Kunling Peng, Xiaoyuan Zhou, Shengkai Gong, Jiaqing He, Yongsheng Zhang, Zhi Zeng et al. · 2016 · Physical review. B./Physical review. B
  50. The role of ruthenium in improving the kinetics of hydrogen oxidation and evolution reactions of platinum
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  51. Cu 2 ZnSnS 4 as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study
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  53. Platinum-nickel alloy excavated nano-multipods with hexagonal close-packed structure and superior activity towards hydrogen evolution reaction
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  54. A highly CO-tolerant atomically dispersed Pt catalyst for chemoselective hydrogenation
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  55. Ab Initio Prediction and Characterization of Mo 2 C Monolayer as Anodes for Lithium-Ion and Sodium-Ion Batteries
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  56. Impact of air exposure and surface chemistry on Li–Li 7 La 3 Zr 2 O 12 interfacial resistance
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  57. Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials
    Dominik Gresch, G. Autès, Oleg V. Yazyev, Matthias Troyer, David H. Vanderbilt, Bogdan Andrei Bernevig, Alexey A. Soluyanov · 2017 · Physical review. B./Physical review. B
  58. Dynamic charge and oxidation state of Pt/CeO2 single-atom catalysts
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  59. Probing excitonic states in suspended two-dimensional semiconductors by photocurrent spectroscopy
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  60. Ultrasensitive detection of nucleic acids using deformed graphene channel field effect biosensors
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  61. Discriminative Separation of Gases by a “Molecular Trapdoor” Mechanism in Chabazite Zeolites
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  62. Quasihydrostatic Equation of State of Iron above 2 Mbar
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  63. Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test
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  64. Designing meaningful density functional theory calculations in materials science—a primer
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  66. Local order influences initiation of plastic flow in metallic glass: Effects of alloy composition and sample cooling history
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  67. Vacancy-induced magnetism in ZnO thin films and nanowires
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  68. The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M=Fe, Mn, Co, Ni
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  69. Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnet Fe 3 GeTe 2
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  70. Orbital analysis of electronic structure and phonon dispersion in MoS 2 , MoSe 2 , WS 2 , and WSe 2 monolayers under strain
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  74. Density functional theory calculations of XPS binding energy shift for nitrogen-containing graphene-like structures
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