Finite-temperature calculations of the Compton profile of Be, Li, and Si

Klevak, E.; Vila, F. D.; Kas, J. J.; Rehr, J. J.; Seidler, G. T.

doi:10.1103/physrevb.94.214201

Title: Finite-temperature calculations of the Compton profile of Be, Li, and Si

Journal Article · Fri Dec 02 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.94.214201· OSTI ID:1535802

Klevak, E. ^[1]; Vila, F. D. ^[1]; Kas, J. J. ^[1]; Rehr, J. J. ^[1]; Seidler, G. T. ^[1]

Univ. of Washington, Seattle, WA (United States)

High resolution inelastic x-ray scattering experiments are widely used to study the electronic and chemical properties of materials under a range of conditions, from ambient temperature to the warm dense matter regime. Here, we use the real-space multiple scattering (RSMS) Green's function formalism coupled with density functional theory molecular dynamics (DFT-MD) to study thermal effects on the Compton profile (CP) of disordered systems. The RSMS method is advantageous for calculations of highly disordered, aperiodic systems because it places no restriction on symmetry. As a test, we apply our approach to thermally disordered Be, Li, and Si in both liquid and solid phases. We find good agreement with experimental and other theoretical results, showing that the real-space multiple scattering approach coupled with DFT-MD is an efficient and reliable method for calculating the CP of disordered systems at finite temperatures.

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Research Organization:: Univ. of Washington, Seattle, WA (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: FG03-97ER45623; SC0008580; AC02-05CH11231

OSTI ID:: 1535802

Alternate ID(s):: OSTI ID: 1334229

Journal Information:: Physical Review B, Vol. 94, Issue 21; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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References (40)

Real space calculation of optical constants from optical to x-ray frequencies Prange, M. P.; Rehr, J. J.; Rivas, G. Physical Review B, Vol. 80, Issue 15 https://doi.org/10.1103/PhysRevB.80.155110	journal	October 2009
Phonon spectrum of beryllium at 80K Stedman, R.; Amilius, Z.; Pauli, R. Journal of Physics F: Metal Physics, Vol. 6, Issue 2 https://doi.org/10.1088/0305-4608/6/2/012	journal	February 1976
Electron momentum densities in disordered muffin-tin alloys Bansil, A.; Rao, R. S.; Mijnarends, P. E. Physical Review B, Vol. 23, Issue 8 https://doi.org/10.1103/PhysRevB.23.3608	journal	April 1981
High-Resolution Compton Scattering Study of Li: Asphericity of the Fermi Surface and Electron Correlation Effects Sakurai, Y.; Tanaka, Y.; Bansil, A. Physical Review Letters, Vol. 74, Issue 12 https://doi.org/10.1103/PhysRevLett.74.2252	journal	March 1995
Effects of Electron Correlations on Compton Profiles of Li and Na in the GW Approximation Kubo, Yasunori Journal of the Physical Society of Japan, Vol. 66, Issue 8 https://doi.org/10.1143/JPSJ.66.2236	journal	August 1997
Quantum Monte Carlo calculation of Compton profiles of solid lithium Filippi, Claudia; Ceperley, David M. Physical Review B, Vol. 59, Issue 12 https://doi.org/10.1103/PhysRevB.59.7907	journal	March 1999
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride Erba, A.; Maul, J.; Itou, M. Physical Review Letters, Vol. 115, Issue 11 https://doi.org/10.1103/PhysRevLett.115.117402	journal	September 2015
Visualizing the Mixed Bonding Properties of Liquid Boron with High-Resolution X-Ray Compton Scattering Okada, J. T.; Sit, P. H. -L.; Watanabe, Y. Physical Review Letters, Vol. 114, Issue 17 https://doi.org/10.1103/PhysRevLett.114.177401	journal	April 2015
Thermal disorder versus correlation in Compton profiles from alkali metals Dugdale, S. B.; Jarlborg, T. Solid State Communications, Vol. 105, Issue 5 https://doi.org/10.1016/S0038-1098(97)10112-0	journal	February 1998
Imaging Doped Holes in a Cuprate Superconductor with High-Resolution Compton Scattering Sakurai, Y.; Itou, M.; Barbiellini, B. Science, Vol. 332, Issue 6030 https://doi.org/10.1126/science.1199391	journal	April 2011
How the hydrogen bond in ${NH}_{4} F$ is revealed with Compton scattering Barbiellini, B.; Bellin, Ch.; Loupias, G. Physical Review B, Vol. 79, Issue 15 https://doi.org/10.1103/PhysRevB.79.155115	journal	April 2009
Real-space Green's function calculations of Compton profiles Mattern, Brian A.; Seidler, Gerald T.; Kas, Joshua J. Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115135	journal	March 2012
Compton scattering and the character of the hydrogen bond in ice Ih Romero, Aldo H.; Silvestrelli, Pier Luigi; Parrinello, Michele The Journal of Chemical Physics, Vol. 115, Issue 1 https://doi.org/10.1063/1.1372183	journal	July 2001
Correlation of hydrogen bond lengths and angles in liquid water based on Compton scattering Hakala, M.; Nygård, K.; Manninen, S. The Journal of Chemical Physics, Vol. 125, Issue 8 https://doi.org/10.1063/1.2273627	journal	August 2006
Specific heat enhancements from effects of density-of-states and charge transfers Jarlborg, T.; Lerch, P. Physics Letters A, Vol. 176, Issue 1-2 https://doi.org/10.1016/0375-9601(93)90328-W	journal	May 1993
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Pseudopotential Calculation of Phonon Frequencies and Grüneisen Parameters for Lithium Wallace, Duane C. Physical Review, Vol. 178, Issue 3 https://doi.org/10.1103/PhysRev.178.900	journal	February 1969
Electronic structure of Li with emphasis on the momentum density and the Compton profile Bross, Helmut Physical Review B, Vol. 72, Issue 11 https://doi.org/10.1103/PhysRevB.72.115109	journal	September 2005
Investigation of temperature dependence of Compton profiles in lithium Chen, K. J.; Caspar, V.; Bellin, Ch Solid State Communications, Vol. 110, Issue 7 https://doi.org/10.1016/S0038-1098(99)00094-0	journal	April 1999
Compton Scattering of X Rays from Bound Electrons Eisenberger, P.; Platzman, P. M. Physical Review A, Vol. 2, Issue 2 https://doi.org/10.1103/PhysRevA.2.415	journal	August 1970
Full-potential LAPW calculation of electron momentum density and related properties of Li Baruah, Tunna; Zope, Rajendra R.; Kshirsagar, Anjali Physical Review B, Vol. 60, Issue 15 https://doi.org/10.1103/PhysRevB.60.10770	journal	October 1999
Charge localization in alcohol isomers studied by Compton scattering Hakala, M.; Nygård, K.; Vaara, J. The Journal of Chemical Physics, Vol. 130, Issue 3 https://doi.org/10.1063/1.3059421	journal	January 2009
The electronic structure of some A15 compounds by semiself-consistent band calculations Jarlborg, T.; Arbman, G. Journal of Physics F: Metal Physics, Vol. 7, Issue 9 https://doi.org/10.1088/0305-4608/7/9/009	journal	September 1977
Temperature influence on the valence Compton profiles of aluminum and lithium Sternemann, C.; Buslaps, T.; Shukla, A. Physical Review B, Vol. 63, Issue 9 https://doi.org/10.1103/PhysRevB.63.094301	journal	January 2001
Inelastic scattering from core electrons: A multiple scattering approach Soininen, J. A.; Ankudinov, A. L.; Rehr, J. J. Physical Review B, Vol. 72, Issue 4 https://doi.org/10.1103/PhysRevB.72.045136	journal	July 2005
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Unified Approach for Molecular Dynamics and Density-Functional Theory Car, R.; Parrinello, M. Physical Review Letters, Vol. 55, Issue 22 https://doi.org/10.1103/PhysRevLett.55.2471	journal	November 1985
Ab initio theory and calculations of X-ray spectra Rehr, John J.; Kas, Joshua J.; Prange, Micah P. Comptes Rendus Physique, Vol. 10, Issue 6 https://doi.org/10.1016/j.crhy.2008.08.004	journal	July 2009
High-momentum components and temperature dependence of the Compton profile of beryllium Huotari, S.; Hämäläinen, K.; Manninen, S. Physical Review B, Vol. 66, Issue 8 https://doi.org/10.1103/PhysRevB.66.085104	journal	August 2002
Influence of lattice dynamics on electron momentum density of lithium Sternemann, C.; Döring, G.; Wittkop, C. Journal of Physics and Chemistry of Solids, Vol. 61, Issue 3 https://doi.org/10.1016/S0022-3697(99)00321-2	journal	March 2000
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Comment on “Effects of Electron Correlation. . . .” by Y. K UBO , J. Phys. Soc. Jpn. 66 (1997) 2236 Schülke, W. Journal of the Physical Society of Japan, Vol. 68, Issue 7 https://doi.org/10.1143/JPSJ.68.2470	journal	July 1999
Compton Anisotropy from Wannier Functions in the Case of Ice Ih Romero, A. H.; Silvestrelli, P. L.; Parrinello, M. physica status solidi (b), Vol. 220, Issue 1 https://doi.org/10.1002/1521-3951(200007)220:1%3C703::AID-PSSB703%3E3.0.CO;2-0	journal	July 2000
Persistence of Covalent Bonding in Liquid Silicon Probed by Inelastic X-Ray Scattering Okada, J. T.; Sit, P. H. -L.; Watanabe, Y. Physical Review Letters, Vol. 108, Issue 6 https://doi.org/10.1103/PhysRevLett.108.067402	journal	February 2012
Electron momentum density in liquid silicon Matsuda, K.; Nagao, T.; Kajihara, Y. Physical Review B, Vol. 88, Issue 11 https://doi.org/10.1103/PhysRevB.88.115125	journal	September 2013
Momentum density and Compton profile of the inhomogeneous interacting electronic system. I. Formalism Lam, L.; Platzman, P. Physical Review B, Vol. 9, Issue 12 https://doi.org/10.1103/PhysRevB.9.5122	journal	June 1974
Electron momentum-space densities of Li metal: A high-resolution Compton-scattering study Schülke, W.; Stutz, G.; Wohlert, F. Physical Review B, Vol. 54, Issue 20 https://doi.org/10.1103/PhysRevB.54.14381	journal	November 1996

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Title: Finite-temperature calculations of the Compton profile of Be, Li, and Si

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