Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La–Lu)

Generalized Gradient Approximation Made Simple

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Projector augmented-wave method

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From ultrasoft pseudopotentials to the projector augmented-wave method

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Self-Consistent Equations Including Exchange and Correlation Effects

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

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Accurate and simple analytic representation of the electron-gas correlation energy

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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

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Efficient pseudopotentials for plane-wave calculations

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Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study

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The SIESTA method for ab initio order- N materials simulation

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Superconductivity in a ferroelectric-like topological semimetal SrAuBiPreprint

Takahashi, H., Sasaki, T., Nakano, A., Takahashi, M., Mayo, A. H., Onose, M., & Ishiwata, S. (2022) · Research Square · doi:10.21203/rs.3.rs-2211950/v1

Cryogenic Memory Elements using Rare Earth Nitrides

Devese, S. (2023) · doi:10.26686/wgtn.21915078

First Principle Investigations of La0.25Sm0.75O1.5 Structure: Spin Polarized, LDA+U Calculations

El-Amin, A. A. (2023) · Aspects in Mining & Mineral Science · doi:10.31031/amms.2023.10.000748

The Electronic Structure and Optical Spectroscopy of ErNi2Mnx Compounds

Knyazev, Y. V., Lukoyanov, A. V., Kuz’min, Y. I., Gerasimov, E. G., & Mushnikov, N. V. (2023) · Физика металлов и металловедение · doi:10.31857/s0015323023600351

First-Principles Calculation of Electrical, Structural and Optical Properties Zirconium Disulfide (Zrs2)P { Margin-Bottom: 0.1in; Line-Height: 115% }A:Link { So-Language: Zxx }Preprint

Edossa, T. G. (2024) · SSRN Electronic Journal · doi:10.2139/ssrn.4887037

Nonlinear Optical Effects in Europium Melilite Eu2MgSi2O7

Tsysar, K. M., Бажанов, Д. И., Abgaryan, K. K., & Kiselyova, N. N. (2024) · physica status solidi (b) · doi:10.1002/pssb.202400172

Structural, Electronic and Optical Properties of Ru Based Double Perovskite Oxides; A2luruo6 (A = Ba, Sr)Preprint

Sharma, N., Mudahar, I., Sharma, N. K., & Sharma, H. (2024) · SSRN Electronic Journal · doi:10.2139/ssrn.4896095

Thermoelectric properties of YbZn 11− x Al x

Li, S., Quddus, R., Das, S. S., Wang, H., Floro, J. A., & Zebarjadi, M. (2024) · Materials Advances · doi:10.1039/d4ma00626g

FORMIROVANIE POLUPROVODNIKOVOGO SOSTOYaNIYa V OKSISUL'FOSTIBNITAKh RSbS2O PRI R = Dy, Ho, Er

Baydak, S. T., & Lukoyanov, A. V. (2024) · Журнал Экспериментальной и Теоретической Физики · doi:10.31857/s0044451024090104

Noncovalent Bonding in d and f‐Type Coordination Compounds and Lattices. A Case Study

Toader, A. M., Buta, M. C., Cimpoesu, F., & Ferbinţeanu, M. (2024) · ChemPlusChem · doi:10.1002/cplu.202400632

A resonant photoemission study of La 4f-states in the LaMn 2 Si 2 intermetallic compound

Ponomareva, E. A., Radzivonchik, D. I., Гребенников, В. И., Lukoyanov, A. V., Yarmoshenko, Y. M., Chumakov, R. G., Gerasimov, E. G., Mushnikov, N. V., & Kuznetsova, T. V. (2025) · Physical Chemistry Chemical Physics · doi:10.1039/d4cp01443j

Theoretical Simulation Study of Ti-X (X=Zn, Cu, Fe) Heterojunction Catalysts for Toluene RemovalPreprint

Liang, W., Yang, X., Zhu, Y., & Ma, C. (2025) · SSRN Electronic Journal · doi:10.2139/ssrn.5142032

Density functional theory modeling of Pr and B-site promoters (Pd, Ti and Ru) doping effects on oxygen vacancy formation in perovskite Solid Oxide Fuel Cell Anodes

Narayanasamy, A., Baharuddin, N. A., Abidin, A. F. Z., Yusoff, W. N. A. W., Sundararajan, E. A., & Somalu, M. R. (2025) · Materials Letters · doi:10.1016/j.matlet.2025.138318

Experimental and first-principle investigation of magnetic properties and exchange interactions in lithium-containing garnet

Sun, S., Xi, W., Batool, S., Zhang, M., Liu, X., Hussain, G., & Wang, X. (2025) · Journal of Physics Conference Series · doi:10.1088/1742-6596/3042/1/012029

The effect of Ti doping on He migration behavior in β-TMH 2 (TM = Sc and Er): first-principles calculations

Lv, J., Zhong, X., Tang, Q., Luo, Y., He, Y., Zhang, J., Sun, Q., & Sun, Y. (2025) · Physical Chemistry Chemical Physics · doi:10.1039/d5cp01351h

Hubbard energy dependence of electronic structures in rare-earth monoxides

Tago, M., Kurachi, T., & Makino, T. (2025) · Japanese Journal of Applied Physics · doi:10.35848/1347-4065/adfee3

The effect of solid solution Dy element on Nd diffusivity in (Nd1−Dy )2Fe14B phase: Insights from density functional theory

Zheng, Y., & Zhai, W. (2025) · Journal of Magnetism and Magnetic Materials · doi:10.1016/j.jmmm.2025.173529

Systematic DFT Study of Composition-Tunable Antiferromagnetism and Elastic Anisotropy in Cubic X 2 NdIn (X=Cu, Ag, Au) Heusler Alloys

Hachemi, H., Bouguetaia, T., Hiadsi, S., Elchikh, M., & Djabri, K. (2025) · NANO · doi:10.1142/s1793292026500268

Synergistic Resonance‐Enhanced Plasmon‐Free SERS in Few‐Layer Manganese Phosphorus Trichalcogenide

Gan, W., Wu, C., Chen, Y. I., Song, L., Liu, X., Jiang, M. Z., & Cai, Q. (2025) · Small · doi:10.1002/smll.202511606

Optoelectronic and vibrational structure of nitrogen vacancy-defected ErN

Markwitz, M., & Holmes-Hewett, W. F. (2026) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/ae3934

Density Functional Theory Study of Sc₈S₁₂ and Sm₈S₁₂ as Photocatalysts for Water SplittingPreprint

Kawu, A. A., Suleiman, A. B., Abdullahi, S. S., Barde, A., Alrahili, M. R., & Itas, Y. S. (2026) · SSRN Electronic Journal · doi:10.2139/ssrn.6187942

Surface termination conversion effect on the electronic structure of two-dimensional electron gas at EuTiO 3 surfaces

Hahn, S., Park, K., Park, M., Lee, Y., Kim, Y., Rhim, S. H., Chang, C. S., Hwang, C., & Kim, C. (2026) · Physical Review Materials · doi:10.1103/dx5k-dwgv

Electrocatalytic oxidation of methanol: role of thorium (Th) doping in MoSe 2

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Electronic screening effects on the crystal electric field in the Er(Cu 1 − x Fe x ) 4 Al 8 solid solution

Santos, B. J., Mercena, S. G., Resplandes, A. R., Silva, L. S., Bittar, E. M., de Carvalho, M. H. C., Pagliuso, P., Lima, A. F., Meneses, C. T., & Duque, J. G. S. (2026) · Journal of Physics and Chemistry of Solids · doi:10.1016/j.jpcs.2026.113625

Exchange engineering in a ferromagnetic semiconductor

Rivera-Chambost, V., Markwitz, M., Stevens, J., Natali, F., Butler, T., & Holmes-Hewett, W. F. (2026) · Physical Review Materials · doi:10.1103/ctlt-xxch

First-principles study on the adsorption and dissociation of H2O on the ThO2 (111) surface

Xie, Q. Y., Song, J., Zhu, S., Tian, X., & Yu, Y. (2026) · Computational Materials Science · doi:10.1016/j.commatsci.2026.114614

Neodymium stable isotope fractionation in minerals: Implications for Earth’s differentiation, and planetary formation

Nestmeyer, M., & McCoy‐West, A. J. (2026) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2026.03.022

Search for Low-Periodic Substructures in Crystalline Solids: A Novel Approach

Zolotarev, P. N., Proserpio, D. M., & Campi, D. (2026) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.6c03558

First-Principle Calculations of Magnetic Properties of Dy6(Fe,Mn)Bi2 Compounds

García-Adeva, Á. J., Ramon, F., Apiñaniz, E., Herrero, A., Aseguinolaza, I. R., & Oleaga, A. (2026) · Crystals · doi:10.3390/cryst16060399

Investigation of Cu-doped multi-cation perovskite oxides for high-temperature water splitting: a combined experimental and theoretical study

Chanda, M., Omrani, A. E., Bella, Y. A., Karibe, H., Faik, A., & Ousaleh, H. A. (2026) · Journal of Materials Chemistry A · doi:10.1039/d6ta02102f

Optical, vibrational, and electronic properties of semiconducting YbN

Markwitz, M., Pot, C., Buckley, R. G., Holmes-Hewett, W. F., & Granville, S. (2026) · Physica B Condensed Matter · doi:10.1016/j.physb.2026.419093

Moiré Superlattice‐Based Artificial Synaptic Function in a Nonvolatile Memory Capacitor

Tong, Y., Zhang, K., Chen, X., Zhang, H., Ling, J., Zeng, H., & Zhang, M. (2026) · Small · doi:10.1002/smll.75277

Magnetic ground state, elastic and electronic properties of orthorhombic GdAlO3: A DFT+U study

Biswas, D., Malakar, S., Biswas, B., Bose, E., & Pal, S. (2026) · Physica B Condensed Matter · doi:10.1016/j.physb.2026.419345

Projector augmented-wave and all-electron calculations across the periodic table: a comparison of structural and energetic propertiesPreprint

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Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format

Jollet, F., Torrent, M., & Holzwarth, N. (2014) · Computer Physics Communications · doi:10.1016/j.cpc.2013.12.023 · Cited by 313

Projector augmented-wave pseudopotentials for uranium-based compounds

Torres, E., & Kaloni, T. P. (2019) · Computational Materials Science · doi:10.1016/j.commatsci.2019.109237 · Cited by 79

Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids

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The Augmented Plane Wave Method and the Electronic Properties of Rare-Earth Metals

Freeman, A. J., Dimmock, J. O., & Watson, R. E. (1966) · Cited by 3