Theoretical Descriptions of Complex Magnetism in Transition Metals and Their Alloys.
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Superior document: | Linköping Studies in Science and Technology. Dissertations Series ; v.1452 |
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Place / Publishing House: | Linköping : : Linkopings Universitet,, 2012. {copy}2012. |
Year of Publication: | 2012 |
Edition: | 1st ed. |
Language: | English |
Series: | Linköping Studies in Science and Technology. Dissertations Series
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Online Access: | |
Physical Description: | 1 online resource (146 pages) |
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100 | 1 | |a Ekholm, Marcus. | |
245 | 1 | 0 | |a Theoretical Descriptions of Complex Magnetism in Transition Metals and Their Alloys. |
250 | |a 1st ed. | ||
264 | 1 | |a Linköping : |b Linkopings Universitet, |c 2012. | |
264 | 4 | |c {copy}2012. | |
300 | |a 1 online resource (146 pages) | ||
336 | |a text |b txt |2 rdacontent | ||
337 | |a computer |b c |2 rdamedia | ||
338 | |a online resource |b cr |2 rdacarrier | ||
490 | 1 | |a Linköping Studies in Science and Technology. Dissertations Series ; |v v.1452 | |
505 | 0 | |a Intro -- I Introduction -- Computational Materials Science -- From the beginning -- Crystal lattice -- Chemical ordering -- Phase stability -- The electron liquid -- Electron correlations -- The Fermi surface -- The quasiparticle picture -- Magnetism -- The electron magnetic moment -- Atomic magnetism -- Effects of the crystal field -- Transition metal magnetism -- Collective electron ferromagnetism -- Ferromagnetic metals -- Hyperfine interactions -- Magnetic order -- Ferromagnets -- Antiferromagnets -- Spin spirals -- Influence of pressure -- Finite temperature magnetism -- Excitations in the ordered regime -- The paramagnetic state -- II Methodology -- An ab initio approach -- The interacting many-body quantum system -- The external potential -- Electron interactions -- The uniform electron liquid -- Electronic Structure Calculations -- Spin Density Functional Theory -- The Kohn-Sham equations -- Exchange and correlation approximations -- Local spin density approximation -- Generalised gradient approximations -- Relativistic forms -- Non-zero temperature -- Performance of exchange-correlation functionals -- Equilibrium properties -- Finite temperature -- Strong correlations -- Computational Methods for the Kohn-Sham Equations -- Hamiltonian-based methods -- Augmented Plane Waves -- Projector Augmented Waves -- Green's function method -- Exact Muffin-Tin Orbitals -- Modelling random alloy potentials -- Special quasirandom structures -- Coherent Potential Approximation -- Locally Self-Consistent Green's function method -- Dynamical Mean Field Theory -- Quantum impurity model -- The local Green's function -- The impurity Green's function -- Self-consistency cycle -- LDA+DMFT -- Model Hamiltonians for finite temperature simulations -- Statistical simulations of configurations -- The Heisenberg Hamiltonian -- Disordered Local Moments. | |
505 | 8 | |a Cluster expansion of configurational energy -- Screened Generalised Perturbation Method -- III Discussion -- Results -- Fe-Mn -- Elastic properties FeMn alloys -- Fe-Ni -- Influence of the local environment on hyperfine fields -- Magnetic excitations and chemical phase stability -- High pressure -- NiMnSb -- Stability of (Ni,Mn)MnSb-alloys -- Conclusions and outlook -- Units -- Computational details of unpublished calculations -- Charge density and DOS -- Comparing LSDA and PBE for Fe -- Spin matrices -- Bibliography -- Index -- List of Publications -- Article I Structural and magnetic ground-state properties of -FeMn alloys from ab initio calculations -- Article II Influence of chemical composition and magnetic effects on the elastic properties of fcc Fe-Mn alloys -- Article III Ab initio lattice stability of fcc and hcp Fe-Mn random alloys -- Article IV The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe-Mn random alloys -- Article V Elastic properties of fcc Fe-Mn-X (X= Al, Si) alloys studied by theory and experiment -- Article VI Supercell Calculations of Hyperfine Interactions in Transition Metal Alloys -- Article VII Importance of Thermally Induced Magnetic Excitations in First-principles Simulations of Elastic Properties of Transition Metal Alloys -- Article VIII Influence of the Magnetic State on the Chemical Order-DisorderTransition Temperature in Fe-Ni Permalloy -- Article IX Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition -- Article X Configurational thermodynamics of Fe-Ni alloys at Earth's core conditions -- Article XI Energetics and magnetic impact of 3d-metal doping of thehalf-metallic ferromagnet NiMnSb -- Article XII Ab initio calculations and synthesis of the off-stoichiometric half-Heusler phase Ni1-xMn1+xSb. | |
588 | |a Description based on publisher supplied metadata and other sources. | ||
590 | |a Electronic reproduction. Ann Arbor, Michigan : ProQuest Ebook Central, 2024. Available via World Wide Web. Access may be limited to ProQuest Ebook Central affiliated libraries. | ||
655 | 4 | |a Electronic books. | |
776 | 0 | 8 | |i Print version: |a Ekholm, Marcus |t Theoretical Descriptions of Complex Magnetism in Transition Metals and Their Alloys |d Linköping : Linkopings Universitet,c2012 |
797 | 2 | |a ProQuest (Firm) | |
830 | 0 | |a Linköping Studies in Science and Technology. Dissertations Series | |
856 | 4 | 0 | |u https://ebookcentral.proquest.com/lib/oeawat/detail.action?docID=30401293 |z Click to View |