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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 03413naa a2200421 4500 | |
| 001 | oai:DiVA.org:kth-156988 | |
| 003 | SwePub | |
| 008 | 141204s2014 | |||||||||||000 ||eng| | |
| 009 | oai:DiVA.org:uu-238574 | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-1569882 URI |
| 024 | 7 | a https://doi.org/10.1103/PhysRevB.90.1344082 DOI |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-2385742 URI |
| 040 | a (SwePub)kthd (SwePub)uu | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a ref2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Kudrnovsky, J.4 aut |
| 245 | 1 0 | a Unified approach to electronic, thermodynamical, and transport properties of Fe3Si and Fe3Al alloys |
| 264 | 1 | c 2014 |
| 338 | a print2 rdacarrier | |
| 500 | a QC 20141205 | |
| 520 | a The electronic, thermodynamical, and transport properties of ordered Fe3X (X = Al, Si) alloys are studied from first principles. We present here a unified approach to the phase stability, the estimate of the Curie temperature, the temperature dependence of sublattice magnetizations, magnon spectra, the spin-stiffnesses, and residual resistivities. An important feature of the present study is that all calculated physical properties are determined in the framework of the same first-principles electronic structure model combined with the effective Ising and Heisenberg Hamiltonians used for study of the thermodynamical properties of alloys. Curie temperatures, spin-stiffnesses, and magnon spectra are determined using the same calculated exchange integrals. Finally, the transport properties are calculated using the linear-response theory. Our theoretical estimates compare well with available experimental data. In particular, calculations predict (in agreement with experiment) the ordered D0(3) phase as the ground-state alloy structure, demonstrate that a correct relation of Curie temperatures of Fe3Al/Fe3Si alloys can be obtained only by going beyond a simple mean-field approximation, provide reasonable estimates of spin-stiffnesses, and give resistivities compatible with structural disorder observed in the experiment. Although the calculated temperature dependences of the Fe magnetization on different sublattices are similar, they nevertheless deviate more than in the experiment, and we discuss a possible origin. | |
| 650 | 7 | a NATURVETENSKAPx Fysikx Den kondenserade materiens fysik0 (SwePub)103042 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Physical Sciencesx Condensed Matter Physics0 (SwePub)103042 hsv//eng |
| 650 | 7 | a NATURVETENSKAPx Fysik0 (SwePub)1032 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Physical Sciences0 (SwePub)1032 hsv//eng |
| 653 | a SRA - E-vetenskap (SeRC) | |
| 653 | a SRA - E-Science (SeRC) | |
| 700 | 1 | a Drchal, V.4 aut |
| 700 | 1 | a Bergqvist, Larsu KTH,Materialfysik, MF,SeRC - Swedish e-Science Research Centre4 aut0 (Swepub:kth)u1klz1ts |
| 700 | 1 | a Rusz, Janu Uppsala universitet,Materialteori4 aut0 (Swepub:uu)janru887 |
| 700 | 1 | a Turek, I.4 aut |
| 710 | 2 | a KTHb Materialfysik, MF4 org |
| 773 | 0 | t Physical Review B. Condensed Matter and Materials Physicsg 90:13, s. 134408-q 90:13<134408-x 1098-0121x 1550-235X |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-156988 |
| 856 | 4 8 | u https://doi.org/10.1103/PhysRevB.90.134408 |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-238574 |
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- Kudrnovsky, J.
- Drchal, V.
- Bergqvist, Lars
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- Turek, I.
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