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| Hauptseite > Publikationsdatenbank > Lattice dynamics of rhenium trioxide from the quasiharmonic approximation > print |
| Hauptseite > Publikationsdatenbank > Lattice dynamics of rhenium trioxide from the quasiharmonic approximation > print |
| 001 | 11953 | ||
| 005 | 20250129094346.0 | ||
| 024 | 7 | _ | |a 10.1103/PhysRevB.82.104301 |2 DOI |
| 024 | 7 | _ | |a WOS:000281720100003 |2 WOS |
| 024 | 7 | _ | |a 2128/10967 |2 Handle |
| 037 | _ | _ | |a PreJuSER-11953 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 530 |
| 084 | _ | _ | |2 WoS |a Physics, Condensed Matter |
| 100 | 1 | _ | |0 P:(DE-HGF)0 |a Wdowik, U.D. |b 0 |
| 245 | _ | _ | |a Lattice dynamics of rhenium trioxide from the quasiharmonic approximation |
| 260 | _ | _ | |a College Park, Md. |b APS |c 2010 |
| 300 | _ | _ | |a 104301 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |0 4919 |a Physical Review B |v 82 |x 1098-0121 |y 10 |
| 500 | _ | _ | |a Interdisciplinary Modeling Center ICM, Warsaw University, Poland is acknowledged for providing the computer facilities to support part of the present calculations under Grant No. G28-12. |
| 520 | _ | _ | |a The quasiharmonic theory is applied to study the lattice dynamics and thermal properties of rhenium trioxide, a material exhibiting the negative thermal-expansion phenomenon. Phonons are calculated at several external pressures. The pressure dependence of the M, R, and zone-center phonon modes is analyzed. Relying on the Gruneisen formalism an influence of temperature on the M phonon mode is investigated. The calculated free energy of the system provides predictions for the temperature dependence of such quantities as equilibrium volume and crystal thermal expansivity. The mean-squared vibrations of rhenium-trioxide atoms are investigated versus temperature and pressure. Results of the calculations indicate a softening of the M and R phonons with pressure and a large negative Gruneisen constants for these modes. A decrease in the crystal volume is observed up to 170 K. The thermal-expansion coefficient shows a minimum in the vicinity of 100 K which corresponds to a minimum of the anisotropy in the oxygen thermal vibrations perpendicular to the Re-O bond and along the bond. Anisotropy in the oxygen Debye-Waller factors follows from the anisotropy of the force constants at the oxygen site. Inelastic neutron-scattering measurements performed at room temperature are reported together with the generalized phonon densities of states. A comparison between present calculations and the experimental data as well as other theoretical studies is provided. |
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| 700 | 1 | _ | |0 P:(DE-HGF)0 |a Schober, H. |b 4 |
| 773 | 1 | 8 | |a 10.1103/physrevb.82.104301 |b American Physical Society (APS) |d 2010-09-10 |n 10 |p 104301 |3 journal-article |2 Crossref |t Physical Review B |v 82 |y 2010 |x 1098-0121 |
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| 856 | 7 | _ | |u http://dx.doi.org/10.1103/PhysRevB.82.104301 |
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