Combined local-density and dynamical mean field theory calculations for the compressed lanthanides Ce, Pr, and Nd

McMahan, A K

doi:10.1103/PhysRevB.72.115125

Title: Combined local-density and dynamical mean field theory calculations for the compressed lanthanides Ce, Pr, and Nd

Journal Article · Wed Mar 30 00:00:00 EST 2005 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.72.115125· OSTI ID:877905

McMahan, A K

This paper reports calculations for compressed Ce (4f{sup 1}), Pr (4f{sup 2}), and Nd (4f{sup 3}) using a combination of the local-density approximation (LDA) and dynamical mean field theory (DMFT), or LDA+DMFT. The 4f moment, spectra, and the total energy among other properties are examined as functions of volume and atomic number for an assumed face-centered cubic (fcc) structure. These materials are seen to be strongly localized at ambient pressure and for compressions up through the experimentally observed fcc phases ({gamma} phase for Ce), in the sense of having fully formed Hund's rules moments and little 4f spectral weight at the Fermi level. Subsequent compression for all three lanthanides brings about significant deviation of the moments from their Hund's rules values, a growing Kondo resonance at the fermi level, an associated softening in the total energy, and quenching of the spin orbit since the Kondo resonance is of mixed spin-orbit character while the lower Hubbard band is predominantly j = 5/2. while the most dramatic changes for Ce occur within the two-phase region of the {gamma}-{alpha} volume collapse transition, as found in earlier work, those for Pr and Nd occur within the volume range of the experimentally observed distorted fcc (dfcc) phase, which is therefore seen here as transitional and not part of the localized trivalent lanthanide sequence. The experimentally observed collapse to the {alpha}-U structure in Pr occurs only on further compression, and no such collapse is found in Nd. These lanthanides start closer to the localized limit for increasing atomic number, and so the theoretical signatures noted above are also offset to smaller volume as well, which is possibly related to the measured systematics of the size of the volume collapse being 15%, 9%, and none for Ce, Pr, and Nd, respectively.

View Journal Article

Cite

Export

Save

Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: W-7405-ENG-48

OSTI ID:: 877905

Report Number(s):: UCRL-JRNL-211043; TRN: US0601669

Journal Information:: Physical Review B, Vol. 72, Issue 11

Country of Publication:: United States

Language:: English

References (68)

High pressure phase transformations in neodymium studied in a diamond anvil cell using diamond-coated rhenium gaskets Akella, Jagannadham; Weir, Samuel T.; Vohra, Yogesh K. Journal of Physics: Condensed Matter, Vol. 11, Issue 34 https://doi.org/10.1088/0953-8984/11/34/303	journal	August 1999
New results on Trotter-like approximations Fye, R. M. Physical Review B, Vol. 33, Issue 9 https://doi.org/10.1103/PhysRevB.33.6271	journal	May 1986
The crystal structure and the equation of state of cerium metal in the pressure range 0–46 Gpa Olsen, J. Staun; Gerward, L.; Benedict, U. Physica B+C, Vol. 133, Issue 2-3 https://doi.org/10.1016/0378-4363(85)90406-1	journal	December 1985
Elasticity and constitution of the Earth's interior Birch, Francis Journal of Geophysical Research, Vol. 57, Issue 2 https://doi.org/10.1029/JZ057i002p00227	journal	June 1952
Interpolative approach for solving the Anderson impurity model Savrasov, S. Y.; Oudovenko, V.; Haule, K. Physical Review B, Vol. 71, Issue 11 https://doi.org/10.1103/PhysRevB.71.115117	journal	March 2005
Anomalous normal-state properties of high- T _c superconductors: intrinsic properties of strongly correlated electron systems? Pruschke, Th.; Jarrell, M.; Freericks, J. K. Advances in Physics, Vol. 44, Issue 2 https://doi.org/10.1080/00018739500101526	journal	January 1995
*Ab initio* calculations of quasiparticle band structure in correlated systems: LDA++ approach Lichtenstein, A. I.; Katsnelson, M. I. Physical Review B, Vol. 57, Issue 12 https://doi.org/10.1103/PhysRevB.57.6884	journal	March 1998
High Temperature-High Pressure Structural Studies of Cerium Schiwek, A.; Porsch, F.; Holzapfel, W. B. High Pressure Research, Vol. 22, Issue 2 https://doi.org/10.1080/08957950212799	journal	January 2002
Deviations from Fermi-Liquid Behavior above $T_{c}$ in 2D Short Coherence Length Superconductors Trivedi, Nandini; Randeria, Mohit Physical Review Letters, Vol. 75, Issue 2 https://doi.org/10.1103/PhysRevLett.75.312	journal	July 1995
Physical properties of the rare earth metals Gschneidner, K. A. Bulletin of Alloy Phase Diagrams, Vol. 11, Issue 3 https://doi.org/10.1007/BF03029283	journal	June 1990
Reexamination of the crystal structure of a high‐pressure phase in praseodymium metal Smith, Gordon S.; Akella, Jagan Journal of Applied Physics, Vol. 53, Issue 12 https://doi.org/10.1063/1.330393	journal	December 1982
Atomic volumes of rare-earth metals under pressures to 40 GPa and above Grosshans, W. A.; Holzapfel, W. B. Physical Review B, Vol. 45, Issue 10 https://doi.org/10.1103/PhysRevB.45.5171	journal	March 1992
Many-Body Approximation Scheme beyond GW Sun, Ping; Kotliar, Gabriel Physical Review Letters, Vol. 92, Issue 19 https://doi.org/10.1103/PhysRevLett.92.196402	journal	May 2004
Orbital polarization in narrow-band systems: Application to volume collapses in light lanthanides Eriksson, Olle; Brooks, M. S. S.; Johansson, Börje Physical Review B, Vol. 41, Issue 10 https://doi.org/10.1103/PhysRevB.41.7311	journal	April 1990
Static high pressure studies on Nd and Sc Akella, Jagannadham; Xu, J.; Smith, Gordon S. Physica B+C, Vol. 139-140 https://doi.org/10.1016/0378-4363(86)90579-6	journal	May 1986
Electronic structure of cerium in the self-interaction corrected local spin density approximation Svane, A. Physical Review Letters, Vol. 72, Issue 8 https://doi.org/10.1103/PhysRevLett.72.1248	journal	February 1994
Static high-pressure structural studies on Dy to 119 GPa Patterson, Reed; Saw, Cheng K.; Akella, Jagannadham Journal of Applied Physics, Vol. 95, Issue 10 https://doi.org/10.1063/1.1699489	journal	May 2004
Self-interaction corrected, local spin density description of the γ→α transition in Ce Szotek, Z.; Temmerman, W. M.; Winter, H. Physical Review Letters, Vol. 72, Issue 8 https://doi.org/10.1103/PhysRevLett.72.1244	journal	February 1994
Nature of the $5 f$ electrons in the actinide series Johansson, Börje Physical Review B, Vol. 11, Issue 8 https://doi.org/10.1103/PhysRevB.11.2740	journal	April 1975
High-pressure studies of americium metal: Insights into its position in the actinide series Lindbaum, A.; Heathman, S.; Litfin, K. Physical Review B, Vol. 63, Issue 21 https://doi.org/10.1103/PhysRevB.63.214101	journal	April 2001
Theoretical investigation of the high-pressure phases of Ce Ravindran, P.; Nordström, L.; Ahuja, R. Physical Review B, Vol. 57, Issue 4 https://doi.org/10.1103/PhysRevB.57.2091	journal	January 1998
α-γ transition in Ce. II. A detailed analysis of the Kondo volume-collapse model Allen, J. W.; Liu, L. Z. Physical Review B, Vol. 46, Issue 9 https://doi.org/10.1103/PhysRevB.46.5047	journal	September 1992
First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory Anisimov, V. I.; Poteryaev, A. I.; Korotin, M. A. Journal of Physics: Condensed Matter, Vol. 9, Issue 35 https://doi.org/10.1088/0953-8984/9/35/010	journal	September 1997
Magnetic and Thermodynamic Properties of the Three-Dimensional Periodic Anderson Hamiltonian Huscroft, Carey; McMahan, A. K.; Scalettar, R. T. Physical Review Letters, Vol. 82, Issue 11 https://doi.org/10.1103/PhysRevLett.82.2342	journal	March 1999
Structural Phase Transitions in Yttrium under Pressure Vohra, Y. K.; Olijnik, H.; Grosshans, W. Physical Review Letters, Vol. 47, Issue 15 https://doi.org/10.1103/PhysRevLett.47.1065	journal	October 1981
Delocalization and phase transitions in Pr: Theory Söderlind, Per Physical Review B, Vol. 65, Issue 11 https://doi.org/10.1103/PhysRevB.65.115105	journal	February 2002
The $s - d$ transition in compressed lanthanum McMahan, A. K.; Skriver, H. L.; Johansson, B. Physical Review B, Vol. 23, Issue 10 https://doi.org/10.1103/PhysRevB.23.5016	journal	May 1981
The $α \to γ$ Transition in Ce: A Theoretical View from Optical Spectroscopy Haule, Kristjan; Oudovenko, Viktor; Savrasov, Sergej Y. Physical Review Letters, Vol. 94, Issue 3 https://doi.org/10.1103/PhysRevLett.94.036401	journal	January 2005
Correlated electrons in δ-plutonium within a dynamical mean-field picture Savrasov, S. Y.; Kotliar, G.; Abrahams, E. Nature, Vol. 410, Issue 6830 https://doi.org/10.1038/35071035	journal	April 2001
Phase transformations and equation of state of praseodymium metal to 103 GPa Chesnut, Gary N.; Vohra, Yogesh K. Physical Review B, Vol. 62, Issue 5 https://doi.org/10.1103/PhysRevB.62.2965	journal	August 2000
Theoretical and Experimental Studies on Gadolinium at Ultra High Pressure. Hua, H.; Vohra, Y. K.; Akella, J. THE REVIEW OF HIGH PRESSURE SCIENCE AND TECHNOLOGY, Vol. 7 https://doi.org/10.4131/jshpreview.7.233	journal	January 1998
Thermodynamic and spectral properties of compressed Ce calculated using a combined local-density approximation and dynamical mean-field theory McMahan, A. K.; Held, K.; Scalettar, R. T. Physical Review B, Vol. 67, Issue 7 https://doi.org/10.1103/PhysRevB.67.075108	journal	February 2003
Theory of the crystal structures of cerium and the light actinides Soderlind, Per Advances in Physics, Vol. 47, Issue 6 https://doi.org/10.1080/000187398243492	journal	November 1998
Pressure-induced phase transitions in 5f and 4f metals and compounds Benedict, U. Journal of Alloys and Compounds, Vol. 193, Issue 1-2 https://doi.org/10.1016/0925-8388(93)90318-H	journal	March 1993
Calculated Phase Diagram for the $γ ⇌ α$ Transition in Ce Johansson, B.; Abrikosov, I. A.; Aldén, M. Physical Review Letters, Vol. 74, Issue 12 https://doi.org/10.1103/PhysRevLett.74.2335	journal	March 1995
Doping-dependent study of the periodic Anderson model in three dimensions Paiva, Thereza; Esirgen, Gökhan; Scalettar, Richard T. Physical Review B, Vol. 68, Issue 19 https://doi.org/10.1103/PhysRevB.68.195111	journal	November 2003
Monte Carlo Method for Magnetic Impurities in Metals Hirsch, J. E.; Fye, R. M. Physical Review Letters, Vol. 56, Issue 23 https://doi.org/10.1103/PhysRevLett.56.2521	journal	June 1986
α-uranium phase in compressed neodymium metal Chesnut, Gary N.; Vohra, Yogesh K. Physical Review B, Vol. 61, Issue 6 https://doi.org/10.1103/PhysRevB.61.R3768	journal	February 2000
Orbital polarization in metallic f -electron systems Sandalov, Igor S.; Hjortstam, Olof; Johansson, Börje Physical Review B, Vol. 51, Issue 20 https://doi.org/10.1103/PhysRevB.51.13987	journal	May 1995
Structural systematics of 4f and 5f elements under pressure Holzapfel, W. B. Journal of Alloys and Compounds, Vol. 223, Issue 2 https://doi.org/10.1016/0925-8388(94)09001-7	journal	June 1995
Determination of triple points in the phase diagram of praseodymium Zhao, Y. C.; Porsch, F.; Holzapfel, W. B. Physical Review B, Vol. 52, Issue 1 https://doi.org/10.1103/PhysRevB.52.134	journal	July 1995
Phase diagram and equation of state of praseodymium at high pressures and temperatures Baer, Bruce J.; Cynn, Hyunchae; Iota, Valentin Physical Review B, Vol. 67, Issue 13 https://doi.org/10.1103/PhysRevB.67.134115	journal	April 2003
Spectral density functionals for electronic structure calculations Savrasov, S. Y.; Kotliar, G. Physical Review B, Vol. 69, Issue 24 https://doi.org/10.1103/PhysRevB.69.245101	journal	June 2004
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
Correlation between $d$ -Band Occupancy and Crystal Structure in the Rare Earths Duthie, J. C.; Pettifor, D. G. Physical Review Letters, Vol. 38, Issue 10 https://doi.org/10.1103/PhysRevLett.38.564	journal	March 1977
X-ray absorption study of the ‘Pr III’–‘Pr IV’ transition in elemental praseodymium Röhler, J.; Lübbers, R. Physica B: Condensed Matter, Vol. 206-207 https://doi.org/10.1016/0921-4526(94)00461-4	journal	February 1995
Two Critical Points on the $γ - α$ Phase Boundary of Cerium Alloys Thompson, J. D.; Fisk, Z.; Lawrence, J. M. Physical Review Letters, Vol. 50, Issue 14 https://doi.org/10.1103/PhysRevLett.50.1081	journal	April 1983
Ultrapressure equation of state of cerium metal to 208 GPa Vohra, Yogesh K.; Beaver, Steven L.; Akella, Jagannadham Journal of Applied Physics, Vol. 85, Issue 4 https://doi.org/10.1063/1.369566	journal	February 1999
Cerium Volume Collapse: Results from the Merger of Dynamical Mean-Field Theory and Local Density Approximation Held, K.; McMahan, A. K.; Scalettar, R. T. Physical Review Letters, Vol. 87, Issue 27 https://doi.org/10.1103/PhysRevLett.87.276404	journal	December 2001
Linear methods in band theory Andersen, O. Krogh Physical Review B, Vol. 12, Issue 8 https://doi.org/10.1103/PhysRevB.12.3060	journal	October 1975
Pressure Induces Major Changes in the Nature of Americium's $5 f$ Electrons Heathman, S.; Haire, R. G.; Le Bihan, T. Physical Review Letters, Vol. 85, Issue 14 https://doi.org/10.1103/PhysRevLett.85.2961	journal	October 2000
Low-Energy Excitations in $α$ - and $γ$ -Ce Observed by Photoemission Patthey, F.; Delley, B.; Schneider, W. -D. Physical Review Letters, Vol. 55, Issue 14 https://doi.org/10.1103/PhysRevLett.55.1518	journal	September 1985
First-Principles Approach to the Electronic Structure of Strongly Correlated Systems: Combining the $G W$ Approximation and Dynamical Mean-Field Theory Biermann, S.; Aryasetiawan, F.; Georges, A. Physical Review Letters, Vol. 90, Issue 8 https://doi.org/10.1103/PhysRevLett.90.086402	journal	February 2003
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
Volume collapse in the Kondo lattice Lavagna, M.; Lacroix, C.; Cyrot, M. Physics Letters A, Vol. 90, Issue 4 https://doi.org/10.1016/0375-9601(82)90689-2	journal	July 1982
High pressure diamond-anvil studies on neodymium to 40.0 GPa Akella, Jagannadham; Smith, Gordon S. Journal of the Less Common Metals, Vol. 116, Issue 2 https://doi.org/10.1016/0022-5088(86)90664-8	journal	February 1986
$f$ -State Occupancy at the $γ − α$ Phase Transition of Ce-Th and Ce-Sc Alloys Rueff, J. -P.; Hague, C. F.; Mariot, J. -M. Physical Review Letters, Vol. 93, Issue 6 https://doi.org/10.1103/PhysRevLett.93.067402	journal	August 2004
Cohesive properties of the lanthanides: Effect of generalized gradient corrections and crystal structure Delin, Anna; Fast, Lars; Johansson, Börje Physical Review B, Vol. 58, Issue 8 https://doi.org/10.1103/PhysRevB.58.4345	journal	August 1998
Ground and metastable states in γ-Ce from correlated band theory Shick, A. B.; Pickett, W. E.; Liechtenstein, A. I. Journal of Electron Spectroscopy and Related Phenomena, Vol. 114-116 https://doi.org/10.1016/S0368-2048(00)00394-7	journal	March 2001
Numerical algorithm for the double-orbital Hubbard model: Hund-coupled pairing symmetry in the doped case Sakai, Shiro; Arita, Ryotaro; Aoki, Hideo Physical Review B, Vol. 70, Issue 17 https://doi.org/10.1103/PhysRevB.70.172504	journal	November 2004
Crystal grain growth at the $α$ -uranium phase transformation in praseodymium Cunningham, Nicholas C.; Velisavljevic, Nenad; Vohra, Yogesh K. Physical Review B, Vol. 71, Issue 1 https://doi.org/10.1103/PhysRevB.71.012108	journal	January 2005
Evidence for 4 f ‐shell delocalization in praseodymium under pressure Mao, H. K.; Hazen, R. M.; Bell, P. M. Journal of Applied Physics, Vol. 52, Issue 7 https://doi.org/10.1063/1.329332	journal	July 1981
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 Volume Collapse and the $γ \to α$ Transition in Cerium Allen, J. W.; Martin, Richard M. Physical Review Letters, Vol. 49, Issue 15 https://doi.org/10.1103/PhysRevLett.49.1106	journal	October 1982
Electronic-structure calculations of praseodymium metal by means of modified density-functional theory Svane, A.; Trygg, J.; Johansson, B. Physical Review B, Vol. 56, Issue 12 https://doi.org/10.1103/PhysRevB.56.7143	journal	September 1997
Similarities between the Hubbard and Periodic Anderson Models at Finite Temperatures Held, K.; Huscroft, C.; Scalettar, R. T. Physical Review Letters, Vol. 85, Issue 2 https://doi.org/10.1103/PhysRevLett.85.373	journal	July 2000
Crystal structure of the distorted FCC high-pressure phase of praseodymium Hamaya, N.; Sakamoto, Y.; Fujihisa, H. Journal of Physics: Condensed Matter, Vol. 5, Issue 31 https://doi.org/10.1088/0953-8984/5/31/001	journal	August 1993
Electronic structure of cerium in the self-interaction-corrected local-spin-density approximation Svane, A. Physical Review B, Vol. 53, Issue 8 https://doi.org/10.1103/PhysRevB.53.4275	journal	February 1996

Similar Records

The screening of 4f moments and delocalization in the compressed light rare earths

Journal Article · Wed Aug 19 00:00:00 EDT 2009 · Physical Review. B, Condensed Matter and Materials Physics · OSTI ID:877905

McMahan, A K; Scalettar, R T; Jarrell, M

Orbital polarization in narrow band systems

Conference · Sun Jan 01 00:00:00 EST 1989 · OSTI ID:877905

Eriksson, O; Johansson, B; Brooks, M S.S.

Orbital polarization in narrow-band systems: Application to volume collapses in light lanthanides

Journal Article · Sun Apr 01 00:00:00 EST 1990 · Physical Review, B: Condensed Matter; (USA) · OSTI ID:877905

Eriksson, O; Brooks, M S.S.; Johansson, B

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ATOMIC NUMBER
COMPRESSION
FERMI LEVEL
MEAN-FIELD THEORY
QUENCHING
RARE EARTHS
RESONANCE
SPECTRA
SPIN

Title: Combined local-density and dynamical mean field theory calculations for the compressed lanthanides Ce, Pr, and Nd

Citation Formats

References (68)

Similar Records

Related Subjects