Combining electronic structure and many-body theory with large databases: A method for predicting the nature of 4 f states in Ce compounds

Herper, H. C.; Ahmed, T.; Wills, J. M.; Di Marco, I.; Björkman, T.; Iuşan, D.; Balatsky, A. V.; Eriksson, O.

doi:10.1103/PhysRevMaterials.1.033802

Title: Combining electronic structure and many-body theory with large databases: A method for predicting the nature of $4 f$ states in Ce compounds

Journal Article · Mon Aug 28 00:00:00 EDT 2017 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.1.033802· OSTI ID:1377109

Herper, H. C.; Ahmed, T.; Wills, J. M.; Di Marco, I.; Björkman, T.; Iuşan, D.; Balatsky, A. V.; Eriksson, O.

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Sponsoring Organization:: USDOE

OSTI ID:: 1377109

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Vol. 1 Journal Issue: 3; ISSN 2475-9953

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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References (61)

Magnetic and transport properties of anomalous Ce-monopnictides Sera, M.; Suzuki, T.; Kasuya, T. Journal of Magnetism and Magnetic Materials, Vol. 31-34 https://doi.org/10.1016/0304-8853(83)90289-5	journal	February 1983
Francis Galton's Account of the Invention of Correlation Stigler, Stephen M. Statistical Science, Vol. 4, Issue 2 https://doi.org/10.1214/ss/1177012580	journal	May 1989
Unusual low-temperature properties of Ce compounds Fujita, T.; Suzuki, T.; Nishigori, S. Journal of Magnetism and Magnetic Materials, Vol. 108, Issue 1-3 https://doi.org/10.1016/0304-8853(92)91338-T	journal	February 1992
Optical evidence of 4f-band formation in CeN Delin, Anna; Oppeneer, P. M.; Brooks, M. S. S. Physical Review B, Vol. 55, Issue 16 https://doi.org/10.1103/PhysRevB.55.R10173	journal	April 1997
Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La–Lu) Topsakal, M.; Wentzcovitch, R. M. Computational Materials Science, Vol. 95 https://doi.org/10.1016/j.commatsci.2014.07.030	journal	December 2014
Recent developments in high-energy spectroscopies of Kondo systems Malterre, D.; Grioni, M.; Baer, Y. Advances in Physics, Vol. 45, Issue 4 https://doi.org/10.1080/00018739600101507	journal	August 1996
Kondo Interactions and Magnetic Correlations in ${CePt}_{2}$ Nanocrystals Chen, Y. Y.; Huang, P. H.; Ou, M. N. Physical Review Letters, Vol. 98, Issue 15 https://doi.org/10.1103/PhysRevLett.98.157206	journal	April 2007
Hubbard parameters for metallic Ce Boring, A. M.; Albers, R. C.; Eriksson, O. Physical Review Letters, Vol. 68, Issue 17 https://doi.org/10.1103/PhysRevLett.68.2652	journal	April 1992
Data mining and accelerated electronic structure theory as a tool in the search for new functional materials Ortiz, C.; Eriksson, O.; Klintenberg, M. Computational Materials Science, Vol. 44, Issue 4 https://doi.org/10.1016/j.commatsci.2008.07.016	journal	February 2009
Charge dynamics of Ce-based compounds: Connection between the mixed valent and Kondo-insulator states Bucher, B.; Schlesinger, Z.; Mandrus, D. Physical Review B, Vol. 53, Issue 6 https://doi.org/10.1103/PhysRevB.53.R2948	journal	February 1996
Anomalous NMR magnetic shifts in ${CeCoIn}_{5}$ Curro, N. J.; Simovic, B.; Hammel, P. C. Physical Review B, Vol. 64, Issue 18 https://doi.org/10.1103/PhysRevB.64.180514	journal	October 2001
Magnetic properties of the heavy-fermion antiferromagnet CeMg $_{3}$ Das, Pranab Kumar; Kumar, Neeraj; Kulkarni, R. Physical Review B, Vol. 83, Issue 13 https://doi.org/10.1103/PhysRevB.83.134416	journal	April 2011
Use of CeO2-based oxides in the three-way catalysis Kašpar, J.; Fornasiero, P.; Graziani, M. Catalysis Today, Vol. 50, Issue 2 https://doi.org/10.1016/S0920-5861(98)00510-0	journal	April 1999
Superconductivity in the Presence of Strong Pauli Paramagnetism: Ce ${Cu}_{2}$ ${Si}_{2}$ Steglich, F.; Aarts, J.; Bredl, C. D. Physical Review Letters, Vol. 43, Issue 25 https://doi.org/10.1103/PhysRevLett.43.1892	journal	December 1979
Specific Heat of a New Dense-Kondo System CeTIn (T=Ni, Pd, Pt) Satoh, Kazuhiko; Fujita, Toshizo; Maeno, Yoshiteru Journal of the Physical Society of Japan, Vol. 59, Issue 2 https://doi.org/10.1143/JPSJ.59.692	journal	February 1990
Effect of cerium on the mechanical properties of 15Kh1M1F steel Kreshchanovskii, N. S.; Nazarenko, V. R.; Ryzhkova, G. A. Metal Science and Heat Treatment, Vol. 5, Issue 8 https://doi.org/10.1007/BF00650774	journal	August 1963
Cerium in structural and stainless steels and cast iron Keis, N. V.; Komissarov, A. I. Metal Science and Heat Treatment, Vol. 5, Issue 8 https://doi.org/10.1007/BF00650773	journal	August 1963
Total energy and band structure of the 3 d , 4 d , and 5 d metals Sigalas, M.; Papaconstantopoulos, D. A.; Bacalis, N. C. Physical Review B, Vol. 45, Issue 11 https://doi.org/10.1103/PhysRevB.45.5777	journal	March 1992
f -electron hybridization and heavy-fermion compounds Koelling, D. D.; Dunlap, B. D.; Crabtree, G. W. Physical Review B, Vol. 31, Issue 8 https://doi.org/10.1103/PhysRevB.31.4966	journal	April 1985
CePdSb: A possible ferromagnetic Kondo-lattice system Malik, S. K.; Adroja, D. T. Physical Review B, Vol. 43, Issue 7 https://doi.org/10.1103/PhysRevB.43.6295	journal	March 1991
Estimate of the Coulomb correlation energy in CeAg ₂ Ge ₂ from inverse photoemission and high resolution photoemission spectroscopy Banik, Soma; Arya, A.; Bendounan, Azzedine Journal of Physics: Condensed Matter, Vol. 26, Issue 33 https://doi.org/10.1088/0953-8984/26/33/335502	journal	July 2014
Method for Calculating Valence Stability in Lanthanide Systems Delin, Anna; Fast, Lars; Johansson, Börje Physical Review Letters, Vol. 79, Issue 23 https://doi.org/10.1103/PhysRevLett.79.4637	journal	December 1997
Reproducibility in density functional theory calculations of solids Lejaeghere, K.; Bihlmayer, G.; Bjorkman, T. Science, Vol. 351, Issue 6280 https://doi.org/10.1126/science.aad3000	journal	March 2016
Calculation of the magnetic susceptibility of a cerium Kondo system in the Anderson model Lyon-Caen, C. Lacroix; Lethuillier, P. Physical Review B, Vol. 15, Issue 7 https://doi.org/10.1103/PhysRevB.15.3522	journal	April 1977
Functional designed to include surface effects in self-consistent density functional theory Armiento, R.; Mattsson, A. E. Physical Review B, Vol. 72, Issue 8 https://doi.org/10.1103/PhysRevB.72.085108	journal	August 2005
Cerium-doped fluoride lasers Coutts, D. W.; McGonigle, A. J. S. IEEE Journal of Quantum Electronics, Vol. 40, Issue 10 https://doi.org/10.1109/JQE.2004.834775	journal	October 2004
Density-functional calculation of CeO2 surfaces and prediction of effects of oxygen partial pressure and temperature on stabilities Jiang, Yong; Adams, James B.; van Schilfgaarde, Mark The Journal of Chemical Physics, Vol. 123, Issue 6 https://doi.org/10.1063/1.1949189	journal	August 2005
Neutron scattering study of the quasi-elastic spectral width in CeMg, CeMg 3 and NdMg3 intermetallic compounds Galera, R. M.; Murani, A. P.; Pierre, J. Journal de Physique, Vol. 46, Issue 2 https://doi.org/10.1051/jphys:01985004602030300	journal	January 1985
Kondo behavior, ferromagnetic correlations, and crystal fields in the heavy-fermion compounds ${Ce}_{3} X$ $(X = In, Sn)$ Wang, C. H.; Lawrence, J. M.; Christianson, A. D. Physical Review B, Vol. 81, Issue 23 https://doi.org/10.1103/PhysRevB.81.235132	journal	June 2010
Criteria for the occurence of ferromagnetism and weak magnetic order in narrow-band metals De Long, L. E.; Huber, J. G.; Bedell, K. S. Journal of Magnetism and Magnetic Materials, Vol. 99, Issue 1-3 https://doi.org/10.1016/0304-8853(91)90061-E	journal	September 1991
α-γ transition in Ce: A detailed analysis of electron spectroscopy Liu, L. Z.; Allen, J. W.; Gunnarsson, O. Physical Review B, Vol. 45, Issue 16 https://doi.org/10.1103/PhysRevB.45.8934	journal	April 1992
Hubbard model in infinite dimensions Georges, Antoine; Kotliar, Gabriel Physical Review B, Vol. 45, Issue 12 https://doi.org/10.1103/PhysRevB.45.6479	journal	March 1992
Variation of the $LDA + U$ method appropriate to f -state localization: Application to magneto-optical properties Price, David L.; Cooper, B. R.; Lim, Say-Peng Physical Review B, Vol. 61, Issue 15 https://doi.org/10.1103/PhysRevB.61.9867	journal	April 2000
Correlation between the hybridization strength and the Ce to Ce-ligand spacing in CeT2X2 compounds Sereni, J. G.; Trovarelli, O. Journal of Magnetism and Magnetic Materials, Vol. 140-144 https://doi.org/10.1016/0304-8853(94)00515-X	journal	February 1995
Resonance and Anti-Resonance in Inverse Photoemission: Discriminating Localized and Extended States in Cerium Systems Weibel, P.; Grioni, M.; Malterre, D. Europhysics Letters (EPL), Vol. 29, Issue 8 https://doi.org/10.1209/0295-5075/29/8/007	journal	March 1995
Single Crystal Growth and Electrical Properties of CeRh ₂ and CeIr ₂ Sugawara, Hitoshi; Yamazaki, Tsuyoshi; Itoh, Junya Journal of the Physical Society of Japan, Vol. 63, Issue 4 https://doi.org/10.1143/JPSJ.63.1502	journal	April 1994
Spectral and Magnetic Properties of $α$ - and $γ$ -Ce from Dynamical Mean-Field Theory and Local Density Approximation Zölfl, M. B.; Nekrasov, I. A.; Pruschke, Th. Physical Review Letters, Vol. 87, Issue 27 https://doi.org/10.1103/PhysRevLett.87.276403	journal	December 2001
The Ce 4f electronic structure in CeCo ₂ Ge ₂ : a soft x-ray resonant photoemission investigation Venturini, F.; Cezar, J. C.; Nadaï, C. De Journal of Physics: Condensed Matter, Vol. 18, Issue 40 https://doi.org/10.1088/0953-8984/18/40/008	journal	September 2006
CIF2Cell: Generating geometries for electronic structure programs Björkman, Torbjörn Computer Physics Communications, Vol. 182, Issue 5 https://doi.org/10.1016/j.cpc.2011.01.013	journal	May 2011
The AM05 density functional applied to solids Mattsson, Ann E.; Armiento, Rickard; Paier, Joachim The Journal of Chemical Physics, Vol. 128, Issue 8 https://doi.org/10.1063/1.2835596	journal	February 2008
Bandlike character of 4 f electrons in ${CeRh}_{3}$ Weschke, E.; Laubschat, C.; Ecker, R. Physical Review Letters, Vol. 69, Issue 12 https://doi.org/10.1103/PhysRevLett.69.1792	journal	September 1992
Heavy fermion state in CeCu 6 Ōnuki, Y.; Komatsubara, T. Journal of Magnetism and Magnetic Materials, Vol. 63-64 https://doi.org/10.1016/0304-8853(87)90587-7	journal	January 1987
Electronic structures in cerium monopnictides Kasuya, T.; Sakai, O.; Tanaka, J. Journal of Magnetism and Magnetic Materials, Vol. 63-64 https://doi.org/10.1016/0304-8853(87)90507-5	journal	January 1987
Nature of the $5 f$ states in actinide metals Moore, Kevin T.; van der Laan, Gerrit Reviews of Modern Physics, Vol. 81, Issue 1 https://doi.org/10.1103/RevModPhys.81.235	journal	February 2009
Cerium-based conversion coatings on aluminium alloys: a process review Harvey, T. G. Corrosion Engineering, Science and Technology, Vol. 48, Issue 4 https://doi.org/10.1179/1743278213Y.0000000089	journal	June 2013
Correlated electronic structure and chemical bonding of cerium pnictides and $γ$ -Ce Litsarev, Mikhail S.; Di Marco, Igor; Thunström, Patrik Physical Review B, Vol. 86, Issue 11 https://doi.org/10.1103/PhysRevB.86.115116	journal	September 2012
Full-Potential Electronic Structure Method Wills, John M.; Eriksson, Olle; Andersson, Per Springer Berlin, Heidelberg https://doi.org/10.1007/978-3-642-15144-6	book	January 2010
The Kondo Problem to Heavy Fermions Hewson, Alexander Cyril https://doi.org/10.1017/CBO9780511470752	book	January 1993
Correlated Lattice Fermions in $d = \infty$ Dimensions Metzner, Walter; Vollhardt, Dieter Physical Review Letters, Vol. 62, Issue 3 https://doi.org/10.1103/PhysRevLett.62.324	journal	January 1989
Thermodynamic properties of the ternary compounds CeM2Ge2 Böhm, A.; Caspary, R.; Habel, U. Journal of Magnetism and Magnetic Materials, Vol. 76-77 https://doi.org/10.1016/0304-8853(88)90347-2	journal	December 1988
Ab-initio Calculation Method for Electronic Structures of Charged Surfaces Using Repeated Slab and Density-Variable Charge Sheets Kajita, Seiji; Nakayama, Takashi; Kawai, Maki Journal of the Physical Society of Japan, Vol. 76, Issue 4 https://doi.org/10.1143/JPSJ.76.044701	journal	April 2007
$4 f$ -Band Magnetism in Ce ${Fe}_{2}$ Eriksson, Olle; Nordström, Lars; Brooks, M. S. S. Physical Review Letters, Vol. 60, Issue 24 https://doi.org/10.1103/PhysRevLett.60.2523	journal	June 1988
Analysis of some physical properties of cerium compounds in the Anderson model Lethuillier, P.; Lacroix-Lyon-Caen, C. Journal de Physique, Vol. 39, Issue 10 https://doi.org/10.1051/jphys:0197800390100110500	journal	January 1978
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions Georges, Antoine; Kotliar, Gabriel; Krauth, Werner Reviews of Modern Physics, Vol. 68, Issue 1 https://doi.org/10.1103/RevModPhys.68.13	journal	January 1996
Hybridization strength in Ce compounds: A local-density study Severin, Lukas; Johansson, Börje Physical Review B, Vol. 50, Issue 24 https://doi.org/10.1103/PhysRevB.50.17886	journal	December 1994
Hybridization gap in ${Ce}_{3}$ ${Bi}_{4}$ ${Pt}_{3}$ Hundley, M. F.; Canfield, P. C.; Thompson, J. D. Physical Review B, Vol. 42, Issue 10 https://doi.org/10.1103/PhysRevB.42.6842	journal	October 1990
VII. Note on regression and inheritance in the case of two parents Pearson, Karl Proceedings of the Royal Society of London, Vol. 58, Issue 347-352, p. 240-242 https://doi.org/10.1098/rspl.1895.0041	journal	January 1895
Auger effect in high-resolution Ce $3 d - e d g e$ resonant photoemission Cho, E. -J.; Jung, R. -J.; Choi, B. -H. Physical Review B, Vol. 67, Issue 15 https://doi.org/10.1103/PhysRevB.67.155107	journal	April 2003
Synthesis of band and model Hamiltonian theory for hybridizing cerium systems Wills, John M.; Cooper, Bernard R. Physical Review B, Vol. 36, Issue 7 https://doi.org/10.1103/PhysRevB.36.3809	journal	September 1987
The α-γ transition in cerium is a Mott transition Johansson, Börje Philosophical Magazine, Vol. 30, Issue 3 https://doi.org/10.1080/14786439808206574	journal	September 1974
Kondo Effect in CeX _c (X _c = S, Se, Te) Studied by Electrical Resistivity Measurements under High Pressure Hayashi, Yuya; Takai, Shun; Matsumura, Takeshi Journal of the Physical Society of Japan, Vol. 85, Issue 3 https://doi.org/10.7566/JPSJ.85.034704	journal	March 2016

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Title: Combining electronic structure and many-body theory with large databases: A method for predicting the nature of $4 f$ states in Ce compounds