Cited by 85,307Advanced Chemical Physics StudiesThermodynamic and Structural Properties of Metals and AlloysMachine Learning in Materials Science

The DOI matches its Crossref record; 44 of the 44 references it cites were found in a registry or an index.

From ultrasoft pseudopotentials to the projector augmented-wave method

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

DOI 10.1103/physrevb.59.1758

Open this paper in CoChat — free account

Abstract

The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energy functional for US pseudopotentials can be obtained by linearization of two terms in a slightly modified PAW total energy functional. The Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional. A simple way to implement the PAW method in existing plane-wave codes supporting US pseudopotentials is pointed out. In addition, critical tests are presented to compare the accuracy and efficiency of the PAW and the US pseudopotential method with relaxed core all electron methods. These tests include small molecules $({\mathrm{H}}_{2}{,\mathrm{}\mathrm{H}}_{2}{\mathrm{O},\mathrm{}\mathrm{Li}}_{2}{,\mathrm{}\mathrm{N}}_{2}{,\mathrm{}\mathrm{F}}_{2}{,\mathrm{}\mathrm{BF}}_{3}{,\mathrm{}\mathrm{SiF}}_{4})$ and several bulk systems (diamond, Si, V, Li, Ca, ${\mathrm{CaF}}_{2},$ Fe, Co, Ni). Particular attention is paid to the bulk properties and magnetic energies of Fe, Co, and Ni.

Integrity signals

Registry

Crossref · 10.1103/physrevb.59.1758

Cites

44 of 44 references verified0 citation errors · 0 not checkable

Statistics

Recomputing p-values needs the paper’s full text.

Claims the paper makes

This paper’s full text isn’t openly available, so its claims and self-check weren’t run. The registry and citation checks still apply.

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Self-citation
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 76,871
Self-citation
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
Vanderbilt, D. (1990) · Physical Review B · doi:10.1103/physrevb.41.7892 · Cited by 23,185
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C. (1992) · Physical review. B, Condensed matter · doi:10.1103/physrevb.46.6671 · Cited by 22,459
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
Vosko, S. H., Wilk, L., & Nusair, M. (1980) · Canadian Journal of Physics · doi:10.1139/p80-159 · Cited by 20,807
Ground State of the Electron Gas by a Stochastic Method
Ceperley, D. M., & Alder, B. J. (1980) · Physical Review Letters · doi:10.1103/physrevlett.45.566 · Cited by 14,561
Unified Approach for Molecular Dynamics and Density-Functional Theory
Car, R., & Parrinello, M. (1985) · Physical Review Letters · doi:10.1103/physrevlett.55.2471 · Cited by 10,889

Flagged first, then by citations

Show all 44 references

Research works printed but not linked: 7

G. Kresse, 1994, J. Phys.: Condens. Matter, 6, 8245
N. A. W. Holzwarth, 1998, Phys. Rev. B, 57, 11
P. Pulay, 1977, Modern Theoretical Chemistry
X. Gonze, 1990, Phys. Rev. B, 41, 12
A. Khein, 1995, Phys. Rev. B, 16
P. Raybaud, 1997, J. Phys.: Condens. Matter, 9, 11
P. Raybaud, 1997, J. Phys.: Condens. Matter, 9, 11

Sorted by citations

Items 901–1,000 of 1,112

Ultrastable near-infrared perovskite light-emitting diodes
Guo, B., Lai, R., Jiang, S., Zhou, L., Ren, Z., Lian, Y., Li, P., Cao, X., Xing, S., Wang, Y., et al. (2022) · Nature Photonics · doi:10.1038/s41566-022-01046-3 · Cited by 367
Density Functional Calculations of Native Defects in CH3NH3PbI3: Effects of Spin–Orbit Coupling and Self-Interaction Error
Du, M. (2015) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.5b00199 · Cited by 364
Enhanced photoelectrochemical performance of Z-scheme g-C3N4/BiVO4 photocatalyst
Safaei, J., Ullah, H., Mohamed, N. A., Noh, M. F. M., Soh, M. F., Tahir, A. A., Ludin, N. A., Ibrahim, M. A., Isahak, W. N. R. W., & Teridi, M. A. M. (2018) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2018.04.056 · Cited by 364
Band alignment of semiconductors from density-functional theory and many-body perturbation theory
Hinuma, Y., Grüneis, A., Kresse, G., & Oba, F. (2014) · Physical Review B · doi:10.1103/physrevb.90.155405 · Cited by 361
Self-citation
Identifying an efficient, thermally robust inorganic phosphor host via machine learning
Zhuo, Y., Tehrani, A. M., Oliynyk, A. O., Duke, A. C., & Brgoch, J. (2018) · Nature Communications · doi:10.1038/s41467-018-06625-z · Cited by 362
Enhanced photodegradation of toxic organic pollutants using dual-oxygen-doped porous g-C3N4: Mechanism exploration from both experimental and DFT studies
Zhang, S., Liu, Y., Gu, P., et al. (2019) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2019.02.008 · Cited by 363
Stabilization of Single Metal Atoms on Graphitic Carbon Nitride
Chen, Z., Mitchell, S. J., Vorobyeva, E., Leary, R. K., Hauert, R., Furnival, T., Ramasse, Q. M., Thomas, J. M., Midgley, P. A., Dontsova, D., et al. (2017) · Advanced Functional Materials · doi:10.1002/adfm.201605785 · Cited by 362
The role of alkali metal cations and platinum-surface hydroxyl in the alkaline hydrogen evolution reaction
Shah, A. H., Zhang, Z., Huang, Z., Wang, S., Zhong, G., Wan, C., Alexandrova, A. N., Huang, Y., & Duan, X. (2022) · Nature Catalysis · doi:10.1038/s41929-022-00851-x · Cited by 373
A Rigorous Method of Calculating Exfoliation Energies from First Principles
Jung, J. H., Park, C.-H., & Ihm, J. (2018) · Nano Letters · doi:10.1021/acs.nanolett.7b04201 · Cited by 363
The effect of hydration number on the interfacial transport of sodium ions
Peng, J., Cao, D., He, Z., Guo, J. F., Hapala, P., Ma, R., Cheng, B., Chen, J., Xie, W. J., Li, X.-Z., et al. (2018) · Nature · doi:10.1038/s41586-018-0122-2 · Cited by 363
Orbital Interactions in Bi‐Sn Bimetallic Electrocatalysts for Highly Selective Electrochemical CO 2 Reduction toward Formate Production
Wen, G., Lee, D. U., Ren, B., Hassan, F. M. B., Jiang, G., Cano, Z. P., Gostick, J. T., Croiset, E., Bai, Z., Yang, L., et al. (2018) · Advanced Energy Materials · doi:10.1002/aenm.201802427 · Cited by 366
Modeling of Ce O 2 , Ce 2 O 3 , and Ce O 2 − x in the LDA + U formalism
Andersson, D. A., Simak, S. I., Johansson, B., Abrikosov, I. A., & Skorodumova, N. V. (2007) · Physical Review B · doi:10.1103/physrevb.75.035109 · Cited by 361
Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows
Mathew, K., Montoya, J. H., Faghaninia, A., Dwarakanath, S., Aykol, M., Tang, H., Chu, I., Smidt, T., Bocklund, B. J., Horton, M. K., et al. (2017) · Computational Materials Science · doi:10.1016/j.commatsci.2017.07.030 · Cited by 357
Machine-learning-assisted design of a binary descriptor to decipher electronic and structural effects on sulfur reduction kinetics
Han, Z., Gao, R., Wang, T., Tao, S., Jia, Y., Lao, Z., Zhang, M., Zhou, J., Li, C., Piao, Z., et al. (2023) · Nature Catalysis · doi:10.1038/s41929-023-01041-z · Cited by 362
Anisotropic Spin Transport and Strong Visible-Light Absorbance in Few-Layer SnSe and GeSe
Shi, G., & Kioupakis, E. (2015) · Nano Letters · doi:10.1021/acs.nanolett.5b02861 · Cited by 359
Predicting Dislocations and Grain Boundaries in Two-Dimensional Metal-Disulfides from the First Principles
Zou, X., Liu, Y., & Yakobson, B. I. (2012) · Nano Letters · doi:10.1021/nl3040042 · Cited by 359
Van der Waals epitaxial growth of air-stable CrSe2 nanosheets with thickness-tunable magnetic order
Li, B., Wan, Z., Wang, C., et al. (2021) · Nature Materials · doi:10.1038/s41563-021-00927-2 · Cited by 359
Ferroelectricity in untwisted heterobilayers of transition metal dichalcogenides
Rogée, L., Wang, L., Zhang, Y., Cai, S., Wang, P., Chhowalla, M., Ji, W., & Lau, S. P. (2022) · Science · doi:10.1126/science.abm5734 · Cited by 365
Deciphering chemical order/disorder and material properties at the single-atom level
Yang, Y., Chen, C.-C., Scott, M. C., Ophus, C., Xu, R. D., Pryor, A., Li, W., Sun, F., Theis, W., Zhou, J., et al. (2017) · Nature · doi:10.1038/nature21042 · Cited by 355
Directly transforming copper (I) oxide bulk into isolated single-atom copper sites catalyst through gas-transport approach
Yang, Z., Chen, B., Chen, W., Qu, Y., Zhou, F., Zhao, C., Xu, Q., Zhang, Q., Duan, X., & Wu, Y. S. (2019) · Nature Communications · doi:10.1038/s41467-019-11796-4 · Cited by 356
Thermoelectric performance of a metastable thin-film Heusler alloy
Hinterleitner, B., Knapp, I., Poneder, M., Shi, Y., Müller, H., Eguchi, G., Eisenmenger-Sittner, C., Stöger‐Pollach, M., Kakefuda, Y., Kawamoto, N., et al. (2019) · Nature · doi:10.1038/s41586-019-1751-9 · Cited by 359
Conversion of furfural and 2-methylpentanal on Pd/SiO2 and Pd–Cu/SiO2 catalysts
Sitthisa, S., Pham, T. T., Prasomsri, T., Sooknoi, T., Mallinson, R. G., & Resasco, D. E. (2011) · Journal of Catalysis · doi:10.1016/j.jcat.2011.02.006 · Cited by 357
Accurate density functional calculations for the phonon dispersion relations of graphite layer and carbon nanotubes
Dubay, O., & Kresse, G. (2003) · Physical review. B, Condensed matter · doi:10.1103/physrevb.67.035401 · Cited by 357
Self-citation
On-demand design of polyoxianionic cathode materials based on electronegativity correlations: An exploration of the Li2MSiO4 system (M=Fe, Mn, Co, Ni)
Dompablo, M. E. A.-D., Armand, M. B., Tarascon, J. ‐., et al. (2006) · Electrochemistry Communications · doi:10.1016/j.elecom.2006.06.003 · Cited by 356
Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys
Stefano Curtarolo, A., Morgan, D. D., & Ceder, G. (2005) · Calphad · doi:10.1016/j.calphad.2005.01.002 · Cited by 349
Pressure-Dependent Optical and Vibrational Properties of Monolayer Molybdenum Disulfide
Nayak, A. P., Pandey, T., Voiry, D., Liu, J., Moran, S. T., Sharma, A., Tan, C. C., Chen, C., Li, L., Chhowalla, M., et al. (2014) · Nano Letters · doi:10.1021/nl5036397 · Cited by 354
Light- and bias-induced metastabilities in Cu(In,Ga)Se2 based solar cells caused by the (VSe-VCu) vacancy complex
Lany, S., & Zunger, A. (2006) · Journal of Applied Physics · doi:10.1063/1.2388256 · Cited by 357
Theoretical Prediction of New High-Performance Lead-Free Piezoelectrics
Baettig, P., Schelle, C. F., LeSar, R. A., Waghmare, U. V., & Spaldin, N. A. (2005) · Chemistry of Materials · doi:10.1021/cm0480418 · Cited by 353
Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH 3 NH 3 PbI 3
Wang, Y., Gould, T., Dobson, J. F., Zhang, H., Yang, H. G., Yao, X., & Zhao, H. (2013) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54479f · Cited by 353
Vibrational and mechanical properties of single layer MXene structures: a first-principles investigation
Yorulmaz, U., Özden, A., Perkgöz, N. K., Ay, F., & Sevik, C. (2016) · Nanotechnology · doi:10.1088/0957-4484/27/33/335702 · Cited by 354
A robust fuel cell operated on nearly dry methane at 500 °C enabled by synergistic thermal catalysis and electrocatalysis
Chen, Y., deGlee, B., Tang, Y., Wang, Z., Zhao, B., Wei, Y., Zhang, L., Yoo, S., Pei, K., Kim, J. H., et al. (2018) · Nature Energy · doi:10.1038/s41560-018-0262-5 · Cited by 355
Operando identification of site-dependent water oxidation activity on ruthenium dioxide single-crystal surfaces
Rao, R. R., Kolb, M. J., Giordano, L., Pedersen, A. F., Katayama, Y., Hwang, J., Mehta, A., You, H., Lunger, J. R., Zhou, H., et al. (2020) · Nature Catalysis · doi:10.1038/s41929-020-0457-6 · Cited by 367
Piezoelectric coefficients and spontaneous polarization of ScAlN
Miguel, A., Zhang, S., Riekkinen, T., Ylilammi, M., Moram, M. A., Lopez‐Acevedo, O., Molarius, J., & Laurila, T. T. (2015) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/27/24/245901 · Cited by 356
Surface Strain versus Substrate Interaction in Heteroepitaxial Metal Layers: Pt on Ru(0001)
Schlapka, A., Lischka, M., Groß, A., Käsberger, U., & Jakob, P. (2003) · Physical Review Letters · doi:10.1103/physrevlett.91.016101 · Cited by 354
A Combined Experimental−Computational Investigation of Carbon Dioxide Capture in a Series of Isoreticular Zeolitic Imidazolate Frameworks
Morris, W., Leung, B., Furukawa, H., Yaghi, O. K., He, N., Hayashi, H., Houndonougbo, Y., Asta, M., Laird, B. B., & Yaghi, O. M. (2010) · Journal of the American Chemical Society · doi:10.1021/ja104035j · Cited by 357
Mechanisms of the Oxygen Reduction Reaction on Defective Graphene-Supported Pt Nanoparticles from First-Principles
Lim, D., & Wilcox, J. L. (2012) · The Journal of Physical Chemistry C · doi:10.1021/jp210796e · Cited by 357
Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
Mosey, N. J., Liao, P., & Carter, E. A. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2943142 · Cited by 364
Efficient Blue Electroluminescence Using Quantum-Confined Two-Dimensional Perovskites
Kumar, S., Jagielski, J., Yakunin, S., Rice, P. S., Chiu, Y., Wang, M., Nedelcu, G., Kim, Y., Lin, S., Santos, E. J. G., et al. (2016) · ACS Nano · doi:10.1021/acsnano.6b05775 · Cited by 356
Mechanism of Gold-Assisted Exfoliation of Centimeter-Sized Transition-Metal Dichalcogenide Monolayers
Velický, M., Donnelly, G., Hendren, W., et al. (2018) · ACS Nano · doi:10.1021/acsnano.8b06101 · Cited by 354
Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional
Campañá, C., Mussard, B., & Woo, T. K. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct9003405 · Cited by 359
Effects of cation d states on the structural and electronic properties of III-nitride and II-oxide wide-band-gap semiconductors
Janotti, A., Segev, D., & de Walle, C. G. V. (2006) · Physical Review B · doi:10.1103/physrevb.74.045202 · Cited by 352
Obtaining Two-Dimensional Electron Gas in Free Space without Resorting to Electron Doping: An Electride Based Design
Zhao, S., Li, Z., & Yang, J. (2014) · Journal of the American Chemical Society · doi:10.1021/ja5065125 · Cited by 353
Solid-solvent processing of ultrathin, highly loaded mixed-matrix membrane for gas separation
Chen, G., Chen, C., Guo, Y., Chu, Z., Pan, Y., Liu, G., Liu, G., Han, Y., Jin, W., & Xu, N. (2023) · Science · doi:10.1126/science.adi1545 · Cited by 355
Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations
Franchini, C., Podloucky, R., Paier, J. A., Marsman, M., & Kresse, G. (2007) · Physical Review B · doi:10.1103/physrevb.75.195128 · Cited by 353
Self-citation
Interplay between Kitaev interaction and single ion anisotropy in ferromagnetic CrI3 and CrGeTe3 monolayers
Xu, C., Feng, J., Xiang, H., et al. (2018) · npj Computational Materials · doi:10.1038/s41524-018-0115-6 · Cited by 352
Gapless Surface Dirac Cone in Antiferromagnetic Topological Insulator MnBi 2 Te 4
Hao, Y.-J., Liu, P., Feng, Y., Ma, X.-M., Schwier, E. F., Arita, M., Kumar, S., Hu, C., Lu, R., Zeng, M., et al. (2019) · Physical Review X · doi:10.1103/physrevx.9.041038 · Cited by 355
Capturing the active sites of multimetallic (oxy)hydroxides for the oxygen evolution reaction
Bo, X., Hocking, R. K., Zhou, S., Li, Y., Chen, X., Zhuang, J., Du, Y., & Zhao, C. (2020) · Energy & Environmental Science · doi:10.1039/d0ee01609h · Cited by 354
A rhodium/silicon co-electrocatalyst design concept to surpass platinum hydrogen evolution activity at high overpotentials
Zhu, L., Lin, H., Li, Y., Liao, F., Lifshitz, Y., Sheng, M., Lee, S.-T., & Shao, M. (2016) · Nature Communications · doi:10.1038/ncomms12272 · Cited by 351
Hydrogenated cation vacancies in semiconducting oxides
Varley, J. B., Peelaers, H., Janotti, A., et al. (2011) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/23/33/334212 · Cited by 351
First-principles study of the adsorption of atomic H on Ni (111), (100) and (110)
Kresse, G., & Häfner, J. (2000) · Surface Science · doi:10.1016/s0039-6028(00)00457-x · Cited by 348
Self-citation
Two-channel model for ultralow thermal conductivity of crystalline Tl 3 VSe 4
Mukhopadhyay, S., Parker, D., Sales, B. C., Puretzky, A. A., McGuire, M. A., & Lindsay, L. (2018) · Science · doi:10.1126/science.aar8072 · Cited by 353
CO oxidation by Pd supported on CeO2(100) and CeO2(111) facets
Spezzati, G., Benavidez, A. D., Delariva, A. T., et al. (2018) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2018.10.015 · Cited by 351
A Major Advance in Crystal Structure Prediction
Neumann, M. A., Leusen, F. J. J., & Kendrick, J. (2008) · Angewandte Chemie International Edition · doi:10.1002/anie.200704247 · Cited by 350
First‐Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine‐Learning Interatomic Potentials
Mortazavi, B., Silani, M., Podryabinkin, E. V., Rabczuk, T., Zhuang, X., & Shapeev, A. V. (2021) · Advanced Materials · doi:10.1002/adma.202102807 · Cited by 348
Nanostructured Carbon Allotropes with Weyl-like Loops and Points
Chen, Y., Xie, Y., Yang, S. A., Pan, H., Zhang, F., Cohen, M. L., & Zhang, S. (2015) · Nano Letters · doi:10.1021/acs.nanolett.5b02978 · Cited by 348
Robust isothermal electric switching of interface magnetization: A route to voltage-controlled spintronicsPreprint
He, X., Wang, Y., Wu, N., et al. (2010) · arXiv (Cornell University) · doi:10.48550/arxiv.1004.3763 · Cited by 350
Migration Energy of He in W Revisited byAb InitioCalculations
Becquart, C., & Domain, C. (2006) · Physical Review Letters · doi:10.1103/physrevlett.97.196402 · Cited by 350
Surface properties of CeO2 from first principles
Skorodumova, N. V., Baudin, M., & Hermansson, K. (2004) · Physical Review B · doi:10.1103/physrevb.69.075401 · Cited by 349
Origins of band-gap renormalization in degenerately doped semiconductors
Walsh, A., Silva, J. L. F. D., & Wei, S. (2008) · Physical Review B · doi:10.1103/physrevb.78.075211 · Cited by 348
Theoretical insights into a potential lead-free hybrid perovskite: substituting Pb 2+ with Ge 2+
Sun, P., Li, Q., Yang, L., & Li, Z. (2015) · Nanoscale · doi:10.1039/c5nr05337d · Cited by 347
Conductive Metal–Organic Frameworks with Tunable Dielectric Properties for Boosting Electromagnetic Wave Absorption
Zhang, X., Tian, X., Qin, Y., Qiao, J., Pan, F., Wu, N., Wang, C., Zhao, S., Liu, W., Cui, J. W., et al. (2023) · ACS Nano · doi:10.1021/acsnano.3c02170 · Cited by 348
Inhibition of Vanadium Cathodes Dissolution in Aqueous Zn‐Ion Batteries
Dai, Y., Zhang, C., Li, J., et al. (2024) · Advanced Materials · doi:10.1002/adma.202310645 · Cited by 348
Manipulating the Electronic Structure of Li‐Rich Manganese‐Based Oxide Using Polyanions: Towards Better Electrochemical Performance
Li, B., Yan, H., Ma, J., et al. (2014) · Advanced Functional Materials · doi:10.1002/adfm.201400436 · Cited by 347
Theory of polarization enhancement in epitaxial BaTiO3/SrTiO3 superlattices
Neaton, J. B., & Rabe, K. M. (2003) · Applied Physics Letters · doi:10.1063/1.1559651 · Cited by 347
High-pressure phases of CaCO3: Crystal structure prediction and experiment
Оганов, А. Р., Glass, C. W., & Ono, S. (2005) · Earth and Planetary Science Letters · doi:10.1016/j.epsl.2005.10.014 · Cited by 345
Prediction of Synthesis of 2D Metal Carbides and Nitrides (MXenes) and Their Precursors with Positive and Unlabeled Machine Learning
Frey, N. C., Wang, J., Bellido, G. I. V., Anasori, B., Gogotsi, Y. G., & Shenoy, V. B. (2019) · ACS Nano · doi:10.1021/acsnano.8b08014 · Cited by 355
Proximity Effects Induced in Graphene by Magnetic Insulators: First-Principles Calculations on Spin Filtering and Exchange-Splitting Gaps
Yang, H., Hallal, A., Terrade, D., Waintal, X., Roche, S., & Chshiev, M. (2013) · Physical Review Letters · doi:10.1103/physrevlett.110.046603 · Cited by 347
Band structure engineering of semiconductors for enhanced photoelectrochemical water splitting: The case of TiO2
Yin, W., Tang, H., Wei, S., Al-Jassim, M. M., Turner, J. A. A., & Yan, Y. (2010) · Physical Review B · doi:10.1103/physrevb.82.045106 · Cited by 348
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
Lin, S., Ye, X., Johnson, R. S., & Guo, H. (2013) · The Journal of Physical Chemistry C · doi:10.1021/jp4055445 · Cited by 346
Why is sodium-intercalated graphite unstable?
Moriwake, H., Kuwabara, A., Fisher, C. A. J., & Ikuhara, Y. (2017) · RSC Advances · doi:10.1039/c7ra06777a · Cited by 348
Searching for Highly Active Catalysts for Hydrogen Evolution Reaction Based on O-Terminated MXenes through a Simple Descriptor
Ling, C., Shi, L., Ouyang, Y., & Wang, J. (2016) · Chemistry of Materials · doi:10.1021/acs.chemmater.6b03972 · Cited by 355
Metallization of vanadium dioxide driven by large phonon entropy
Budai, J. D., Hong, J., Manley, M. E., et al. (2014) · Nature · doi:10.1038/nature13865 · Cited by 345
Giant optical anisotropy in transition metal dichalcogenides for next-generation photonics
Ermolaev, G. A., Grudinin, D. V., Stebunov, Y. V., Voronin, K. V., Kravets, V. G., Duan, J., Mazitov, A. B., Tselikov, G., Bylinkin, A., Yakubovsky, D. I., et al. (2021) · Nature Communications · doi:10.1038/s41467-021-21139-x · Cited by 361
One-step construction of S-scheme heterojunctions of N-doped MoS2 and S-doped g-C3N4 for enhanced photocatalytic hydrogen evolution
Chen, Y., Su, F., Xie, H., Wang, R., Ding, C., Huang, J., Xu, Y., & Ye, L. (2020) · Chemical Engineering Journal · doi:10.1016/j.cej.2020.126498 · Cited by 340
Unraveling CO adsorption on model single-atom catalysts
Hulva, J., Meier, M., Bliem, R., Jakub, Z., Kraushofer, F., Schmid, M., Diebold, U., Franchini, C., & Parkinson, G. S. (2021) · Science · doi:10.1126/science.abe5757 · Cited by 352
Pressure-induced decomposition of solid hydrogen sulfide
Duan, D., Huang, X., Tian, F., et al. (2015) · Physical Review B · doi:10.1103/physrevb.91.180502 · Cited by 344
First principles high throughput screening of oxynitrides for water-splitting photocatalysts
Wu, Y., Lazić, P., Hautier, G., Persson, K. A., & Ceder, G. (2012) · Energy & Environmental Science · doi:10.1039/c2ee23482c · Cited by 344
New insights into the role of native point defects in ZnO
Janotti, A., & de Walle, C. G. V. (2005) · Journal of Crystal Growth · doi:10.1016/j.jcrysgro.2005.10.043 · Cited by 344
High‐Performance Hydrogen Evolution from MoS2(1–x)Px Solid Solution
Ye, R., del Ángel-Vicente, P., Liu, Y., Arellano-Jiménez, M. J., Peng, Z., Wang, T., Li, Y., Yakobson, B. I., Wei, S., Yacamán, M. J., et al. (2015) · Advanced Materials · doi:10.1002/adma.201504866 · Cited by 343
Facet Energy versus Enzyme-like Activities: The Unexpected Protection of Palladium Nanocrystals against Oxidative Damage
Ge, C., Ge, F., Shen, X., Chong, Y., Wamer, W. G., Gao, X., Chai, Z., Chen, C., & Yin, J. (2016) · ACS Nano · doi:10.1021/acsnano.6b06297 · Cited by 345
Efficient Hydrogen Evolution of Oxidized Ni‐N 3 Defective Sites for Alkaline Freshwater and Seawater Electrolysis
Zang, W., Sun, T., Yang, T., Xi, S., Waqar, M., Kou, Z., Lyu, Z., Feng, Y. P., Wang, J., & Pennycook, S. J. (2020) · Advanced Materials · doi:10.1002/adma.202003846 · Cited by 347
Interface Engineering of Co(OH)2 Nanosheets Growing on the KNbO3 Perovskite Based on Electronic Structure Modulation for Enhanced Peroxymonosulfate Activation
Qi, J., Yang, X., Pan, P.-Y., et al. (2022) · Environmental Science & Technology · doi:10.1021/acs.est.1c08806 · Cited by 344
Reversible Lithium‐Ion Insertion in Molybdenum Oxide Nanoparticles
Lee, S., Kim, Y., Deshpande, R., Parilla, P. A., Whitney, E. S., Gillaspie, D. T., Jones, K. M., Mahan, A. H., Zhang, S., & Dillon, A. C. (2008) · Advanced Materials · doi:10.1002/adma.200800999 · Cited by 343
Polar metals by geometric design
Kim, T. H., Puggioni, D., Yuan, Y., Xie, L., Zhou, H., Campbell, N., Ryan, P. J., Choi, Y., Kim, J., Patzner, J. J., et al. (2016) · Nature · doi:10.1038/nature17628 · Cited by 339
Physically informed artificial neural networks for atomistic modeling of materials
Pun, G. P. P., Batra, R., Ramprasad, R., & Mishin, Y. M. (2019) · Nature Communications · doi:10.1038/s41467-019-10343-5 · Cited by 380
Is Cobalt Needed in Ni-Rich Positive Electrode Materials for Lithium Ion Batteries?
Li, H., Cormier, M. M. E., Zhang, N., et al. (2019) · Journal of The Electrochemical Society · doi:10.1149/2.1381902jes · Cited by 343
Graphene/MoS2/FeCoNi(OH)x and Graphene/MoS2/FeCoNiPx multilayer-stacked vertical nanosheets on carbon fibers for highly efficient overall water splitting
Ji, X., Lin, Y., Zeng, J., Ren, Z., Lin, Z., Mu, Y., Qiu, Y., & Yu, J. (2021) · Nature Communications · doi:10.1038/s41467-021-21742-y · Cited by 340
Experimental and theoretical characterization of ordered MAX phases Mo2TiAlC2 and Mo2Ti2AlC3
Anasori, B., Dahlqvist, M., Halim, J., Moon, E. J., Lu, J., Hosler, B. C., Caspi, E. N., May, S. J., Hultman, L., Eklund, P., et al. (2015) · Journal of Applied Physics · doi:10.1063/1.4929640 · Cited by 340
First-principles study of structural, elastic and electronic properties of α-, β- and γ-graphyne
Puigdollers, A. R., Alonso, G., & Gamallo, P. (2015) · Carbon · doi:10.1016/j.carbon.2015.10.043 · Cited by 342
Octahedral Rotation‐Induced Ferroelectricity in Cation Ordered Perovskites
Rondinelli, J. M., & Fennie, C. J. (2012) · Advanced Materials · doi:10.1002/adma.201104674 · Cited by 339
Two-beam-laser interference mediated reduction, patterning and nanostructuring of graphene oxide for the production of a flexible humidity sensing device
Guo, L., Jiang, H., Shao, R., Zhang, Y., Xie, S., Wang, J., Li, X., Jiang, F., Chen, Q., Zhang, T., et al. (2011) · Carbon · doi:10.1016/j.carbon.2011.12.011 · Cited by 342
Recent progress in R&D on tungsten alloys for divertor structural and plasma facing materials
Wurster, S., Baluc, N. L., Battabyal, M., et al. (2013) · Journal of Nuclear Materials · doi:10.1016/j.jnucmat.2013.02.074 · Cited by 342
Janus Structures of Transition Metal Dichalcogenides as the Heterojunction Photocatalysts for Water Splitting
Ji, Y., Yang, M., Lin, H., Hou, T., Wang, L., Li, Y., & Lee, S. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.7b11584 · Cited by 342
Higher-Order Topology, Monopole Nodal Lines, and the Origin of Large Fermi Arcs in Transition Metal Dichalcogenides XTe2 ( X=Mo,W )
Wang, Z., Wieder, B. J., Li, J., Yan, B., & Bernevig, B. A. (2019) · Physical Review Letters · doi:10.1103/physrevlett.123.186401 · Cited by 352
Vanadium is an optimal element for strengthening in both fcc and bcc high-entropy alloys
Yin, B., Maresca, F., & Curtin, W. A. (2020) · Acta Materialia · doi:10.1016/j.actamat.2020.01.062 · Cited by 342
Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning
Borlido, P., Schmidt, J., Huran, A. W., Tran, F., Marques, M. A. L., & Botti, S. (2020) · npj Computational Materials · doi:10.1038/s41524-020-00360-0 · Cited by 359
Role of inner solvation sheath within salt–solvent complexes in tailoring electrode/electrolyte interphases for lithium metal batteries
Ren, X., Gao, P., Zou, L., Jiao, S., Cao, X., Zhang, X., Jia, H., Engelhard, M., Matthews, B. E., Wu, H., et al. (2020) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.2010852117 · Cited by 342
Efficient urea electrosynthesis from carbon dioxide and nitrate via alternating Cu–W bimetallic C–N coupling sites
Zhao, Y., Ding, Y., Li, W., Liu, C., Li, Y., Zhao, Z., Yu, S., Li, F., Sun, L., & Li, F. (2023) · Nature Communications · doi:10.1038/s41467-023-40273-2 · Cited by 362
Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors
Kim, Y., Marsman, M., Kresse, G., Tran, F., & Blaha, P. (2010) · Physical Review B · doi:10.1103/physrevb.82.205212 · Cited by 338
Self-citation
Insight into Sodium Insertion and the Storage Mechanism in Hard Carbon
Reddy, M. A., Helen, M., Groß, A., et al. (2018) · ACS Energy Letters · doi:10.1021/acsenergylett.8b01761 · Cited by 341

Authors: Kresse, G., & Joubert, D.
Affiliations: University of Vienna (AT)
TU Wien (AT)
ORCID: Kresse, G.
Joubert, D.
Venue: Physical Review B
Publisher: American Physical Society (APS)
Published: 1999-01-15
Volume: 59
Issue: 3
Pages: 1758-1775
ISSN: 0163-1829 (ISSN-L)
1095-3795
DOI: 10.1103/physrevb.59.1758
OpenAlex: W1979544533
Semantic Scholar: 7b7ed4669c5f451fe8b33d14f953c2934232e369
Cited by: 85,307
References: 44
Citations by year: 2026: 7066 · 2025: 8611 · 2024: 7947 · 2023: 6865 · 2022: 6610 · 2021: 6234 · 2020: 5654 · 2019: 5098 · 2018: 4598 · 2017: 4073 · 2016: 3670 · 2015: 3230 · 2014: 2791 · 2013: 2394 · 2012: 2165
FWCI: 33.43
Type: journal article
Language: en
Open access: closed
Licence: link.aps.org/licenses/aps-default-license (vor)
Locations: Physical review. B, Condensed matter (publishedVersion)
Topics: Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Physical Sciences › Materials Science › Metals and Alloys › Thermodynamic and Structural Properties of Metals and Alloys
Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
Keywords: ultrasoft pseudopotentials, projector augmented wave method, total energy functional, Hamiltonian, magnetic energy, transition metals, bulk properties

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

From ultrasoft pseudopotentials to the projector augmented-wave method

Abstract

Overview

Integrity signals

Verification

Claims the paper makes

Citations

Cites

Cited by

Related

Metadata

Record

About these checks