Cited by 233Advanced Chemical Physics StudiesMachine Learning in Materials ScienceRare-earth and actinide compounds

The DOI matches its Crossref record; 43 of the 43 references it cites were found in a registry or an index.

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

Topsakal, M., Wentzcovitch, R.M.·2014·Computational Materials Science

DOI 10.1016/j.commatsci.2014.07.030

Open this paper in CoChat — free account

Integrity signals

Registry

Crossref · 10.1016/j.commatsci.2014.07.030

Cites

43 of 43 references verified0 citation errors · 0 not checkable

Statistics

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

Claims the paper makes

We couldn’t retrieve this paper’s full text, so its claims and self-check weren’t run. The registry and citation checks still apply.

Claims other papers make about this one

Each is checked against this paper’s own text: does it say what the citing paper says it does?

Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
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
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,793
Self-citation
Accurate and simple analytic representation of the electron-gas correlation energy
Perdew, J. P., & Wang, Y. (1992) · Physical review. B, Condensed matter · doi:10.1103/physrevb.45.13244 · Cited by 25,265
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
Efficient pseudopotentials for plane-wave calculations
Troullier, N., & Martins, J. L. (1991) · Physical review. B, Condensed matter · doi:10.1103/physrevb.43.1993 · Cited by 16,222
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J., & Sutton, A. P. (1998) · Physical review. B, Condensed matter · doi:10.1103/physrevb.57.1505 · Cited by 15,260
The SIESTA method for ab initio order- N materials simulation
Soler, J. M., Artacho, E., Gale, J. D., Garcı́a, A., Junquera, J., Ordejón, P., & Sánchez‐Portal, D. (2002) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/14/11/302 · Cited by 12,414

Show all 43 references

Research works printed but not linked: 5

Gschneidner, 1981, Am. Chem. Soc.
Soler, 2002, J. Phys.: Condens. Matter, 14, 2745
Giannozzi, 2009, J. Phys.: Condens. Matter, 21, 395502
Lejaeghere, 2014, Crit. Rev. Solid State Mater. Sci., 39
Pies, 2006, Landolt-Börnstein, vol. 7c1

Sorted by citations

Q uantum ESPRESSO toward the exascale
Giannozzi, P., Baseggio, O., Bonfà, P., Brunato, D., Car, R., Carnimeo, I., Cavazzoni, C., de Gironcoli, S., Delugas, P., Ruffino, F. F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0005082 · Cited by 2,197
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
Mounet, N., Gibertini, M., Schwaller, P., Campi, D., Merkys, A., Marrazzo, A., Sohier, T., Castelli, I. E., Cepellotti, A., Pizzi, G., et al. (2018) · Nature Nanotechnology · doi:10.1038/s41565-017-0035-5 · Cited by 1,863
Precision and efficiency in solid-state pseudopotential calculations
Prandini, G., Marrazzo, A., Castelli, I. E., Mounet, N., & Marzari, N. (2018) · npj Computational Materials · doi:10.1038/s41524-018-0127-2 · Cited by 917
Ultrafast control of magnetic interactions via light-driven phonons
Afanasiev, D., Hortensius, J. R., Ivanov, B. A., Sasani, A., Bousquet, É., Blanter, Y. M., Mikhaylovskiy, R. V., Kimel, A. V., & Caviglia, A. D. (2021) · Nature Materials · doi:10.1038/s41563-021-00922-7 · Cited by 254
Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization
Yu, M., Yang, S., Wu, C., & Marom, N. (2020) · npj Computational Materials · doi:10.1038/s41524-020-00446-9 · Cited by 203
RETRACTED ARTICLE: Evidence of near-ambient superconductivity in a N-doped lutetium hydride
Dasenbrock‐Gammon, N., Snider, E., McBride, R., Pasan, H., Durkee, D., Khalvashi-Sutter, N., Munasinghe, S., Dissanayake, S., Lawler, K. V., Salamat, A., et al. (2023) · Nature · doi:10.1038/s41586-023-05742-0 · Cited by 161
Retracted
High-throughput computational screening for solid-state Li-ion conductors
Kahle, L., Marcolongo, A., & Marzari, N. (2020) · Energy & Environmental Science · doi:10.1039/c9ee02457c · Cited by 145
High-throughput computational screening for solid-state Li-ion conductors
Kahle, L., Marcolongo, A., & Marzari, N. (2024) · doi:10.24435/materialscloud:vg-ya · Cited by 117
The strain effect on the electronic properties of the MoSSe/WSSe van der Waals heterostructure: a first-principles study
Guo, W., Ge, X., Sun, S., Xie, Y., & Ye, X. (2020) · Physical Chemistry Chemical Physics · doi:10.1039/d0cp00403k · Cited by 108
Cu, Sm co-doping effect on the CO oxidation activity of CeO2. A combined experimental and density functional study
AlKhoori, A. A., Polychronopoulou, K., Belabbes, A., Jaoudé, M. A., Vega, L. F., Sebastián, V., Hinder, S. J., Baker, M., & Zedan, A. F. (2020) · Applied Surface Science · doi:10.1016/j.apsusc.2020.146305 · Cited by 96
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., et al. (2023) · Nature Reviews Physics · doi:10.1038/s42254-023-00655-3 · Cited by 89
Materials Prediction via Classification Learning
Balachandran, P. V., Theiler, J. P., Rondinelli, J. M., & Lookman, T. (2015) · Scientific Reports · doi:10.1038/srep13285 · Cited by 82
Expansion of the Materials Cloud 2D Database
Campi, D., Mounet, N., Gibertini, M., Pizzi, G., & Marzari, N. (2023) · ACS Nano · doi:10.1021/acsnano.2c11510 · Cited by 86
Lanthanide Double Perovskite Nanocrystals with Emissions Covering the UV‐C to NIR Spectral Range
Sághy, P., Brown, A. M., Chu, C., Dube, L., Zheng, W., Robinson, J. R., & Chen, O. (2023) · Advanced Optical Materials · doi:10.1002/adom.202300277 · Cited by 75
Controlling the magnetic and optical responses of a MoS 2 monolayer by lanthanide substitutional doping: a first-principles study
Ouma, C. N. M., Singh, S., Obodo, K. O., Amolo, G. O., & Romero, A. H. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp03160b · Cited by 73
Automated high-throughput Wannierisation
Vitale, V., Pizzi, G., Marrazzo, A., Yates, J. R., Marzari, N., & Mostofi, A. A. (2020) · npj Computational Materials · doi:10.1038/s41524-020-0312-y · Cited by 81
Atomic-orbital-free intrinsic ferromagnetism in electrenes
Zhou, J., Feng, Y. P., & Shen, L. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.102.180407 · Cited by 68
Discovery of Hidden Classes of Layered Electrides by Extensive High-Throughput Material Screening
Zhou, J., Shen, L., Yang, M., Cheng, H., Kong, W., & Feng, Y. P. (2019) · Chemistry of Materials · doi:10.1021/acs.chemmater.8b03021 · Cited by 63
Spin Hall torques generated by rare-earth thin films
Reynolds, N. D., Jadaun, P., Heron, J. T., Jermain, C., Gibbons, J., Collette, R., Buhrman, R. A., Schlom, D. G., & Ralph, D. C. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.95.064412 · Cited by 60
Experimental and Computational Investigation of Lanthanide Ion Doping on BiVO 4 Photoanodes for Solar Water Splitting
Govindaraju, G. V., Morbec, J. M., Galli, G., & Choi, K. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b05503 · Cited by 57
Automated high-throughput Wannierisation
Vitale, V., Pizzi, G., Marrazzo, A., Yates, J. R., Marzari, N., & Mostofi, A. A. (2019) · Apollo (University of Cambridge) · doi:10.17863/cam.64685 · Cited by 56
Electron-Hopping Brings Lattice Strain and High Catalytic Activity in the Low-Temperature Oxidative Coupling of Methane in an Electric Field
Ogo, S., Nakatsubo, H., Iwasaki, K., Sato, A., Murakami, K., Yabe, T., Ishikawa, A., Nakai, H., & Sekine, Y. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.7b08994 · Cited by 50
Experimental formation enthalpies for intermetallic phases and other inorganic compounds
Kim, G., Meschel, S. V., Nash, P., & Chen, W. (2017) · Scientific Data · doi:10.1038/sdata.2017.162 · Cited by 50
Mass Dependence of Equilibrium Oxygen Isotope Fractionation in Carbonate, Nitrate, Oxide, Perchlorate, Phosphate, Silicate, and Sulfate Minerals
Schauble, E. A., & Young, E. D. (2021) · Reviews in Mineralogy and Geochemistry · doi:10.2138/rmg.2021.86.04 · Cited by 50
Insights into Bulk Properties and Transport Mechanisms in New Ternary Halide Solid Electrolytes: First-Principles Calculations
Qiu, J., Wu, M., Luo, W., Xu, B., Liu, G., & Ouyang, C. (2021) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.1c07347 · Cited by 47
Novel “Bird-Nest” Structured Co3O4/Acidified Multiwall Carbon Nanotube (ACNT) Hosting Materials for Lithium–Sulfur Batteries
Liu, R., Guo, F., Zhang, X., Yang, J., Li, M., Wu, M., Liu, H., Feng, M., & Zhang, L. (2019) · ACS Applied Energy Materials · doi:10.1021/acsaem.8b01914 · Cited by 47
Photo-controllable heterostructured crystals of metal–organic frameworks via reversible photocycloaddition
Huang, X., Hong, B., Wen, G., Li, S., & Zheng, L. (2023) · Chemical Science · doi:10.1039/d2sc06732c · Cited by 41
Soft and transferable pseudopotentials from multi-objective optimization
Shojaei, M. F., Pask, J. E., Medford, A. J., & Suryanarayana, P. (2022) · Computer Physics Communications · doi:10.1016/j.cpc.2022.108594 · Cited by 42
Machine learning based feature engineering for thermoelectric materials by design
Vaitesswar, U. S., Bash, D., Huang, T., Recatala‐Gomez, J., Deng, T., Yang, S., Wang, X., & Hippalgaonkar, K. (2024) · Digital Discovery · doi:10.1039/d3dd00131h · Cited by 42
A density functional theory study of electronic and magnetic properties of rare earth doped monolayered molybdenum disulphide
Majid, A., Imtiaz, A., & Yoshiya, M. (2016) · Journal of Applied Physics · doi:10.1063/1.4963380 · Cited by 40
Electric field induced tunable half-metallicity in an A -type antiferromagnetic bilayer LaBr2
Chen, Q., Zheng, X., Jiang, P., Zhou, Y.-H., Zhang, L., & Zeng, Z. (2022) · Physical review. B./Physical review. B · doi:10.1103/physrevb.106.245423 · Cited by 40
Correlation between Electronic Configuration and Magnetic Stability in Dysprosium Single Atom Magnets
Donati, F., Pivetta, M., Wolf, C., Singha, A., Wäckerlin, C., Baltic, R., Fernandes, E., de Groot, J., Ahmed, S. L., Persichetti, L., et al. (2021) · Nano Letters · doi:10.1021/acs.nanolett.1c02744 · Cited by 39
Materials perspective on new lithium chlorides and bromides: insights into thermo-physical properties
Jiang, M. Z., Mukherjee, S., Chen, Z., Chen, L. X., Li, M. L., Xiao, H. Y., Gao, C., & Singh, C. V. (2020) · Physical Chemistry Chemical Physics · doi:10.1039/d0cp02946g · Cited by 35
Magnetocaloric Effect in a Frustrated Gd-Garnet with No Long-Range Magnetic Order
Muniraju, N. K. C., Baral, R., Tian, Y., Li, R., Poudel, N., Gofryk, K., Barišić, N., Kiefer, B., Ross, J. H., & Nair, H. S. (2020) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.0c02074 · Cited by 32
Ab initio insights on the effect of embedding lanthanide atoms on nitrogenated holey doped graphene (g-C 2 N)
Ouma, C. N. M., Obodo, K. O., Braun, M., & Amolo, G. O. (2018) · Journal of Materials Chemistry C · doi:10.1039/c8tc00474a · Cited by 31
Insights on hydrogen evolution reaction in transition metal doped monolayer TcS2 from density functional theory calculations
Ouma, C. N. M., Obodo, K. O., Braun, M., Amolo, G. O., & Bessarabov, D. (2018) · Applied Surface Science · doi:10.1016/j.apsusc.2018.11.044 · Cited by 30
Magnetism and electronic structure calculation of SmN
Morari, C., Beiuşeanu, F., Marco, I. D., Peters, L., Burzo, E., Mican, S., & Chioncel, L. (2015) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/27/11/115503 · Cited by 30
Inq , a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory
Andrade, X., Pemmaraju, C. D., Kartsev, A., Xiao, J., Lindenberg, A. M., Rajpurohit, S., Tan, L. Z., Ogitsu, T., & Correa, A. A. (2021) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.1c00562 · Cited by 35
Automated all-functionals infrared and Raman spectra
Bastonero, L., & Marzari, N. (2024) · npj Computational Materials · doi:10.1038/s41524-024-01236-3 · Cited by 31
Investigation of Ruthenium based Full-Heusler compound for thermic, spintronics and thermoelectric applications: DFT computation
Berrahal, M., Bentouaf, A., Rached, H., Mebsout, R., & Aïssa, B. (2021) · Materials Science in Semiconductor Processing · doi:10.1016/j.mssp.2021.106047 · Cited by 27
Design and synthesis of single phase Hf0.25Zr0.25Ce0.25Y0.125Si0.125O2-δ high-entropy ceramics
Liew, S. L., Zhou, J., Wei, F., Ni, X., Tan, S. Y., Lim, P. C., Meng, T. L., Lee, J. J., Yang, M., & Wang, S. (2022) · Journal of Alloys and Compounds · doi:10.1016/j.jallcom.2022.164097 · Cited by 27
First-principles study of crystal and electronic structure of rare-earth cobaltites
Topsakal, M., Leighton, C., & Wentzcovitch, R. M. M. (2016) · Journal of Applied Physics · doi:10.1063/1.4954792 · Cited by 26
Self-citation
Density functional theory-based investigations of solute kinetics and precipitate formation in binary magnesium-rare earth alloys: A review
Choudhuri, D., & Srinivasan, S. G. (2018) · Computational Materials Science · doi:10.1016/j.commatsci.2018.12.019 · Cited by 26
MXene-based ultra-thin film for terahertz radiation shielding
Zou, Q., Guo, W., Zhang, L., Yang, L., Zhao, Z., Liu, F., Ye, X., Zhang, Y., & Shi, W. (2020) · Nanotechnology · doi:10.1088/1361-6528/abb6a7 · Cited by 26
Structural and electronic properties of rare-earth chromites: A computational and experimental study
Shi, J., Fernando, G., Dang, Y., Suib, S., & Jain, M. (2022) · Physical review B · doi:10.1103/physrevb.106.165117 · Cited by 16
Giant magnetic anisotropy of rare-earth adatoms and dimers adsorbed by graphene oxide
Zhang, K.-C., Li, Y., Liu, Y., Zhu, Y., & Shi, L.-B. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp01641g · Cited by 25
Engineering of Vacancy Defects in WS 2 Monolayer by Rare‐Earth (Er, Tm, Lu) Doping: A First‐Principles Study
Zhao, Y., Yan, B., Liang, X., Liu, S., Shi, X., & Zhao, H. (2023) · physica status solidi (b) · doi:10.1002/pssb.202300055 · Cited by 25
Vacancy-Driven Ammonia Electrooxidation Reaction on the Nanosized CeOx Electrode in Nonaqueous Electrolyte
Yang, X., Sun, L., Liu, X., Yang, Z., Sun, H., Liu, W., & Chen, H. (2024) · ACS Catalysis · doi:10.1021/acscatal.4c00209 · Cited by 23
Magnetic properties of RCoO3 cobaltites (R = La, Pr, Nd, Sm, Eu). Effects of hydrostatic and chemical pressure
Panfilov, A. S., Grechnev, G. E., Lyogenkaya, A. A., Пащенко, В. А., Zhuravleva, I. P., Vasylechko, L. O., Hreb, V. M., Турченко, В. А., & Novoselov, D. Y. (2018) · Physica B Condensed Matter · doi:10.1016/j.physb.2018.10.036 · Cited by 23
Nuclear volume isotope fractionation of europium and other lanthanide elements
Schauble, E. A. (2023) · GEOCHEMICAL JOURNAL · doi:10.2343/geochemj.gj23010 · Cited by 22
Combining electronic structure and many-body theory with large databases: A method for predicting the nature of 4f states in Ce compounds
Herper, H. C., Ahmed, T., Wills, J. M., Marco, I. D., Björkman, T., Iuşan, D., Balatsky, A. V., & Eriksson, O. (2017) · Physical Review Materials · doi:10.1103/physrevmaterials.1.033802 · Cited by 21
Facile dissociation of molecular nitrogen using lanthanide surfaces: Towards ambient temperature ammonia synthesis
Chan, J. R., Lambie, S. G., Trodahl, J., Lefebvre, D., Ster, M. L., Shaib, A., Ullstad, F., Brown, S. A., Ruck, B. J., Garden, A. L., et al. (2020) · Physical Review Materials · doi:10.1103/physrevmaterials.4.115003 · Cited by 21
High-throughput calculation for superconductivity of sodalite-like clathrate ternary hydrides MXH12 at high pressure
Ma, T., Zhang, Z., Du, M., Huo, Z., Chen, W., Tian, F., Duan, D., & Cui, T. S. (2023) · Materials Today Physics · doi:10.1016/j.mtphys.2023.101233 · Cited by 21
Ferroelectrically induced half-metallicity, giant tunnel electroresistance, and giant tunnel magnetoresistance in spin-semiconducting LaBr 2
Zheng, X., Zheng, Z., Yang, S., Liu, C.-S., Zhang, L., & Hao, H. (2024) · Physical review. B./Physical review. B · doi:10.1103/physrevb.110.115439 · Cited by 21
Role of 4f electrons and 3d-4f hybridization in metal-insulator transition in RE (La, Nd, Sm, Eu, Dy and Er)-doped vanadium dioxide for thermochromic applications
Azmat, M., Yang, J., Li, Q., Zhang, J., Haibo, J., Naseem, M. K., & Li, J. (2024) · Ceramics International · doi:10.1016/j.ceramint.2024.01.013 · Cited by 20
Structural parameters, electronic structure, Magnetic, and mechanical properties of half-metallic Full-Heusler compound Cr2VAs: A density functional theory study
Belhadj, M., Berrahal, M., Bentouaf, A., Belmekki, M., Elmeliani, M. E. A. E., Benaddi, F., & Rached, A. A. (2024) · Computational and Theoretical Chemistry · doi:10.1016/j.comptc.2024.114526 · Cited by 20
First-Principles Study on Metal-Modified N2P6 Nanoscale Layers for Adsorption Performance and Sensing Capability
Guo, W., Lu, X., Sun, S., & Ye, X. (2022) · ACS Applied Nano Materials · doi:10.1021/acsanm.1c03745 · Cited by 19
Data-driven design of high pressure hydride superconductors using DFT and deep learning
Wines, D., & Choudhary, K. K. (2024) · Materials Futures · doi:10.1088/2752-5724/ad4a94 · Cited by 19
Electronic structure of nitrogen-vacancy doped SmN: Intermediate valence and 4f transport in a ferromagnetic semiconductor
Holmes-Hewett, W. F. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.104.075124 · Cited by 19
Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type
Nielsen, M. B., Ceresoli, D., Jørgensen, J., Prescher, C., Prakapenka, V. B., & Bremholm, M. (2017) · Journal of Applied Physics · doi:10.1063/1.4973575 · Cited by 18
Best practices for first-principles simulations of epitaxial inorganic interfaces
Dardzinski, D., Yu, M., Moayedpour, S., & Marom, N. (2022) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/ac577b · Cited by 16
Equilibrium fractionation of REE isotopes in nature: Insights from NRIXS and DFT+U studies of Eu and Dy phonon density of states
Hu, J. Y., Dauphas, N., Nie, N. X., Roskosz, M., Chen, X., Heard, A. W., Zhang, Z. J., Zeng, H., Alp, E. E., Hu, M. Y., et al. (2023) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2023.03.002 · Cited by 19
Influence of nitrogen stoichiometry and the role of Sm 5 d states in SmN thin films
Meléndez-Sans, A., Pereira, V. M., Chang, C. F., Kuo, C., Chen, C., Tjeng, L. H., & Altendorf, S. G. (2024) · Physical review. B./Physical review. B · doi:10.1103/physrevb.110.045120 · Cited by 17
Rare-earth nitrides: fundamental advances and applications in cryogenic electronics
Holmes-Hewett, W. F., Miller, J. D., Ahmad, H. G., Granville, S., & Ruck, B. J. (2025) · Journal of Physics D Applied Physics · doi:10.1088/1361-6463/adf1b2 · Cited by 17
Synthesis, Structural, and Raman Investigation of Lanthanide Nitride Powders (Ln = La, Ce, Nd, Sm, Gd, Tb, Dy, Er, Lu)
Kneisel, K., Maddah, M., Chan, J. R., Xu, Y., Casey-Stevens, C. A., Koughnet, K. V., Holmes-Hewett, W. F., Trodahl, H. J., & Natali, F. (2024) · ACS Omega · doi:10.1021/acsomega.4c08638 · Cited by 16
Efficient adsorption and mechanistic analysis of phosphorus in acid leaching solution of incinerated sewage sludge ash by zirconium-modified reed biochar
Yuan, Q., Duan, Y., Fan, L., Zheng, C., Su, R., Liu, N., & Wu, J. (2024) · Separation and Purification Technology · doi:10.1016/j.seppur.2024.130535 · Cited by 16
Reinforced High-Entropy Fluorite Oxide Ceramic Composites for Thermal Barrier Coating Application
Liew, S. L., Rafiq, N. M., Ni, X. P., Sng, A., Lim, P. C., Zhou, J., & Wang, S. (2025) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.4c03942 · Cited by 16
Geometrically frustrated GdInO3 : An exotic system to study negative thermal expansion and spin-lattice coupling
Paul, B., Chatterjee, S., Roy, A., Midya, A., Mandal, P., Grover, V., & Tyagi, A. K. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.95.054103 · Cited by 16
Probing the defect states of LuN1−δ: An experimental and computational study
Devese, S., Koughnet, K. V., Buckley, R. G., Natali, F., Murmu, P. P., Anton, E.-M., Ruck, B. J., & Holmes-Hewett, W. F. (2022) · AIP Advances · doi:10.1063/5.0080549 · Cited by 16
Large Magnetic Entropy Change in GdRuSi Optimal for Magnetocaloric Liquefaction of Nitrogen
Kuchin, A. G., Platonov, S. P., Mukhachev, R. D., Lukoyanov, A. V., Volegov, A. S., Гавико, В. С., & Yakovleva, M. Y. (2023) · Metals · doi:10.3390/met13020290 · Cited by 16
Phonon thermal transport in transition-metal and rare-earth nitride semiconductors from first principles
Li, C., & Broido, D. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.95.205203 · Cited by 16
Dopant-related electron trap states in Lu2O3:Ta
Shyichuk, A., & Zych, E. (2019) · Journal of Luminescence · doi:10.1016/j.jlumin.2019.116583 · Cited by 15
Unveiling the electronic, optical, and water-splitting properties of rare earth single-atom catalysts supported on graphitic carbon nitride monolayer: A DFT study
Sarkar, R., & Kundu, T. K. (2024) · International Journal of Hydrogen Energy · doi:10.1016/j.ijhydene.2024.11.224 · Cited by 12
First-Principles Study on Bi2Te2S Monolayer for Adsorption Performance and Sensing Capability
Hou, Z., Sun, S., & Ye, X. (2024) · Langmuir · doi:10.1021/acs.langmuir.4c02248 · Cited by 13
Nuclear volume and mass dependent fractionation of cerium isotopes
Schauble, E. A. (2024) · GEOCHEMICAL JOURNAL · doi:10.2343/geochemj.gj24019 · Cited by 15
Isolated energy level in the band gap of Yb2Si2O7 identified by electron energy-loss spectroscopy
Ogawa, T., Kobayashi, S., Wada, M., Fisher, C. A. J., Kuwabara, A., Kato, T., Yoshiya, M., Kitaoka, S., & Moriwake, H. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.93.201107 · Cited by 13
Dependence of characteristics of Hf(M)SiBCN (M = Y, Ho, Ta, Mo) thin films on the M choice: Ab-initio and experimental study
Matas, M., Prochazka, M., Vlček, J., & Houška, J. (2021) · Acta Materialia · doi:10.1016/j.actamat.2021.116628 · Cited by 13
The Thermal Properties of L12 Phases in Aluminum Enhanced by Alloying Elements
Lan, J., Chen, Z., Liu, L., Zhang, Q., He, M., Li, J.-B., Peng, X., & Fan, T. (2021) · Metals · doi:10.3390/met11091420 · Cited by 13
Electronic structure of nitrogen-doped lutetium hydrides
Denchfield, A., Park, H., & Hemley, R. J. (2024) · Physical Review Materials · doi:10.1103/physrevmaterials.8.l021801 · Cited by 12
Electride properties of ternary silicide and germanide of La and Ce
Dyachenko, A. A., Lukoyanov, A. V., Anisimov, V. I., & Оганов, А. Р. (2022) · Physical review. B./Physical review. B · doi:10.1103/physrevb.105.085146 · Cited by 12
Remarkable increase of Curie temperature in doped GdFeSi compound
Kuchin, A. G., Platonov, S. P., Lukoyanov, A. V., Volegov, A. S., Гавико, В. С., Mukhachev, R. D., & Yakovleva, M. Y. (2021) · Intermetallics · doi:10.1016/j.intermet.2021.107183 · Cited by 12
Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium
Zhang, T., Wang, Y., Xian, J., Wang, S., Fang, J., Duan, S., Gao, X., Song, H., & Liu, H. (2021) · Matter and Radiation at Extremes · doi:10.1063/5.0059360 · Cited by 11
Tunable ferroelectricity in oxygen-deficient perovskites with Grenier structure
Shin, Y., & Galli, G. (2023) · npj Computational Materials · doi:10.1038/s41524-023-01175-5 · Cited by 13
Antiferromagnetic Order in the Rare-Earth Halide Perovskites CsEuBr3 and CsEuCl3
Straus, D. B., Klimczuk, T., Xu, X., & Cava, R. J. (2022) · Chemistry of Materials · doi:10.1021/acs.chemmater.2c03051 · Cited by 11
Semimetallic, Half-Metallic, Semiconducting, and Metallic States in Gd-Sb Compounds
Baidak, S. T., & Lukoyanov, A. V. (2023) · International Journal of Molecular Sciences · doi:10.3390/ijms24108778 · Cited by 12
Coexistence of ferromagnetism and charge density waves in monolayer LaBr 2
Zhou, J., Wang, Z., Wang, S., Feng, Y. P., Yang, M., & Shen, L. (2023) · Nanoscale Horizons · doi:10.1039/d3nh00150d · Cited by 11
Common Topological Features in Band Structure of RNiSb and RSb Compounds for R = Tb, Dy, Ho
Baidak, S. T., & Lukoyanov, A. V. (2022) · Materials · doi:10.3390/ma16010242 · Cited by 11
Pressure effect on magnetic susceptibility of LaCoO3
Panfilov, A. S., Grechnev, G. E., Zhuravleva, I. P., Lyogenkaya, A. A., Пащенко, В. А., Savenko, B. N., Novoselov, D., Prabhakaran, D., & Troyanchuk, I. O. (2018) · Low Temperature Physics · doi:10.1063/1.5030456 · Cited by 11
Optimizing Ionic Conductivity of Lithium in Li7PS6 Argyrodite via Dopant Engineering
Muy, S., Mercier, T. L., Dufour, M., Braida, M., Emery, A., & Marzari, N. (2025) · Chemistry of Materials · doi:10.1021/acs.chemmater.4c01049 · Cited by 10
Defect-activated versus intrinsic Raman spectra of GdN and LuN
Koughnet, K. V., Trodahl, J., Holmes-Hewett, W. F., & Ruck, B. J. (2023) · Physical review. B./Physical review. B · doi:10.1103/physrevb.108.064306 · Cited by 10
Electronic Structure of Intermetallic Antiferromagnet GdNiGe
Baglasov, E. D., & Lukoyanov, A. V. (2019) · Symmetry · doi:10.3390/sym11060737 · Cited by 10
A first principles study of uniaxial strain-stabilized long–range ferromagnetic ordering in electrenes
Zhou, J., Song, X., Yang, M., Chai, J., Wong, L. M., Shen, L., Wang, S., & Feng, Y. P. (2021) · Journal of Materials Chemistry C · doi:10.1039/d1tc04261k · Cited by 10
Structural, magnetic and topological properties in rare-earth-adsorbed silicene system
Li, Y., Zhang, K.-C., & Liu, Y. (2019) · Journal of Magnetism and Magnetic Materials · doi:10.1016/j.jmmm.2019.165606 · Cited by 10
Pressure effect on magnetic susceptibility of LaCoO₃
Panfilov, A. S., Grechnev, G. E., Zhuravleva, I. P., Lyogenkaya, A. A., Пащенко, В. А., Savenko, B. N., Novoselov, D. Y., Prabhakaran, D., & Troyanchuk, I. O. (2018) · The scientific electronic library of periodicals of the National Academy of Sciences of Ukraine (National Academy of Sciences of Ukraine) · Cited by 10
Tuneable magnetic behavior, electronic structure, and nitrogen vacancy formation in Gd x Sm 1 − x N
Porat, O., Joshy, E., Miller, J. D., Granville, S., & Holmes-Hewett, W. F. (2024) · Physical Review Materials · doi:10.1103/physrevmaterials.8.116201 · Cited by 9
Composition-Induced Magnetic Transition in GdMn1-xTixSi Intermetallic Compounds for x = 0–1
Mukhachev, R. D., & Lukoyanov, A. V. (2021) · Metals · doi:10.3390/met11081296 · Cited by 9
First principal study of structural, electronic, magnetic, thermodynamic, optical and thermoelectric properties of Nd(Co 1-x Fex)2 (x=0 to 1)
Ezaier, A., Masrour, R., Hamedoun, M., Kharbach, J., Rezzouk, A., Hourmatallah, A., Benzakour, N., & Bouslykhane, K. (2022) · Journal of Physics and Chemistry of Solids · doi:10.1016/j.jpcs.2022.111194 · Cited by 9
First-principles theoretical analysis of magnetically tunable topological semimetallic states in antiferromagnetic DyPdBi
Bhattacharya, A., Bhardwaj, V., Bhogra, M., Mani, B. K., Waghmare, U. V., & Chatterjee, R. (2023) · Physical review. B./Physical review. B · doi:10.1103/physrevb.107.075144 · Cited by 8
Indications of a ferromagnetic quantum critical point in $$\textrm{SmN}_{1-\delta }$$
Holmes-Hewett, W. F., Koughnet, K. V., Miller, J. D., Trewick, E. X. M., Ruck, B. J., Trodahl, J., & Buckley, R. G. (2023) · Scientific Reports · doi:10.1038/s41598-023-46911-5 · Cited by 9
Magnetic ordering in intermetallic La1-xTbxMn2Si2 compounds
Korotin, D. M., Streltsov, S. V., Gerasimov, E. G., Mushnikov, N. V., Zhidkov, I. S., Kukharenko, A. I., Finkelstein, L. D., Cholakh, S. O., & Kurmaev, E. Z. (2018) · Journal of Magnetism and Magnetic Materials · doi:10.1016/j.jmmm.2018.01.040 · Cited by 9

Authors: Topsakal, M., & Wentzcovitch, R. M.
Affiliations: University of Minnesota (US)
Corresponding author: Topsakal, M.
ORCID: Topsakal, M.
Wentzcovitch, R.M.
Venue: Computational Materials Science
Publisher: Elsevier BV
Published: 2014-12
Volume: 95
Pages: 263-270
ISSN: 0927-0256 (ISSN-L)
DOI: 10.1016/j.commatsci.2014.07.030
OpenAlex: W2025595095
Cited by: 232
References: 43
Citations by year: 2026: 23 · 2025: 31 · 2024: 35 · 2023: 29 · 2022: 20 · 2021: 20 · 2020: 23 · 2019: 9 · 2018: 17 · 2017: 14 · 2016: 6 · 2015: 4 · 2014: 1
FWCI: 4.15
Type: journal article
Language: en
Open access: closed
Licence: www.elsevier.com/tdm/userlicense/1.0/ (tdm)
Locations: Computational Materials Science (publishedVersion)
Funders: National Science Foundation
Vanderbilt University
Materials Research Science and Engineering Center, Harvard University
Division of Materials Research
Topics: Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
Physical Sciences › Physics and Astronomy › Condensed Matter Physics › Rare-earth and actinide compounds
Keywords: rare earth elements, rare earth nitrides, Hubbard U parameter, density of states, equation of state, hybrid functionals, open-source dataset

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

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

Overview

Integrity signals

Verification

Claims the paper makes

Claims other papers make about this one

Citations

Cites

Cited by

Related

Metadata

Record

About these checks