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| Description
| - Soubor programů WIEN umožňuje relativně spolehlivě určit elektronovou strukturu pevných látek a v současnosti je k tomuto účelu využíván několika sty skupin po celém světě. Navrhovatel projektu spolupracuje již téměř deset let na vývoji WIENu, zejména na částech týkajících se magnetických systémů. V minulém roce došlo ke kvalitativnímu vylepšení WIENu zavedením %22metody lokálních orbitálů%22 místo původní %22linearizační metody%22. Toto vylepšení by mělo umožnit výpočet elektronové struktury i značně složitých systémů. Hlavním cílem projektu je implementovat novou metodu do částí WIENu, které jsme v minulosti vyvinuli (LDA+U, orbitální polarizace, magneto-optika) a použít pak WIEN pro výpočet elektronové struktury vybraných magnetik. Dalším cílem je implementace nových metod, důležitých pro magnetické systémy. Jedná se o jednu z metod využívajících orbitálně závislý potenciál, dále o magnetika s nekolineárními spiny, o zlepšení relativistických výpočtů a o zahrnutí vnějšího magn. pole.
- Program package WIEN makes possible relative reliable determination of the electronic structure of solids and it is currently used by several hundreds of investigators all over the world. P. Novák cooperates already several years on development of WIEN, especially on parts concerning magnetism. During the last year qualitative improvement of WIEN was made by introducing the %22local orbital method%22 instead of original %22linearization%22. This improvement should result in a possibility to consider complex systems, not attainable in previous WIEN versions. The main aim of the project is to implement the new method in those parts of the program, which we developed in the past (LDA+U, orbital polarization, magneto-optics) and then to calculate electronic structure of selected magnetics. Another aim is to introduce new methods, which are important for magnetic systems-further %22orbitally dependent potential%22 method, noncollinear spins and improvement of relativistic calculations. (en)
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| Title
| - Electronic structure of complex magnetic systems (en)
- Elektronová struktura složitých magnetických systémů
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| skos:notation
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| http://linked.open...avai/cep/aktivita
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| http://linked.open...kovaStatniPodpora
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| http://linked.open...ep/celkoveNaklady
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| http://linked.open...datumDodatniDoRIV
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| http://linked.open...i/cep/druhSouteze
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| http://linked.open...ep/duvernostUdaju
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| http://linked.open.../cep/fazeProjektu
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| http://linked.open...ai/cep/hlavniObor
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| http://linked.open...hodnoceniProjektu
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| http://linked.open...vai/cep/kategorie
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| http://linked.open.../cep/klicovaSlova
| - electronic structure; magnetic systems; strong electron correlation; noncollinear spin arrangement (en)
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| http://linked.open...ep/partnetrHlavni
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| http://linked.open...inujicichPrijemcu
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| http://linked.open...cep/pocetPrijemcu
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| http://linked.open...ocetSpoluPrijemcu
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| http://linked.open.../pocetVysledkuRIV
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| http://linked.open...enychVysledkuVRIV
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| http://linked.open...okUkonceniPodpory
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| http://linked.open...okZahajeniPodpory
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| http://linked.open...iciPoslednihoRoku
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| http://linked.open...atUdajeProjZameru
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| http://linked.open.../vavai/cep/soutez
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| http://linked.open...usZobrazovaneFaze
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| http://linked.open...ai/cep/typPojektu
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| http://linked.open.../cep/vedlejsiObor
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| http://linked.open...jektu+dodavatelem
| - Nové metody pro výpočet elektronové struktury systémů se silnou korelací byly vyvinuty a implementovány do souboru programů WIEN2k. Významné výsledky byly získány pro vybrané sloučeniny se silnou korelací - kysličníky kovů a magnetické polovodiče. (cs)
- New methods for calculation of the electron structure of systems with strong electron correlation were developed and implemented in WIEN2k package. Significant results were obtained for selected compounds - metallic oxides and magnetic semiconductors. (en)
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| http://linked.open...tniCyklusProjektu
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| http://linked.open.../cep/klicoveSlovo
| - electronic structure
- magnetic systems
- strong electron correlation
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| is http://linked.open...vavai/riv/projekt
of | - Curie temperature and exchange interactions in diluted group-IV magnetic semiconductors
- Compositional dependence of the formation energies of substitutional and interstitial Mn in partially compensated (Ga, Mn)As
- Magnetic ground state and Fermi surface of bcc Eu
- Exact exchange for correlated electrons
- Electronic structure and conductivity of ferroelectric hexaferrite: AB INITIO calculations
- Hybrid exchange-correlation energy functionals for strongly correlated electrons. Applications to transition-metal monoxides
- Character of the excited state of the Co3+ ion in LaCoO3.
- Frustration in the coupled rattler system KOs2 O6.
- Chemical ordering and compositions at the (001) surface of the Fe64Ni36 Invar alloy
- Comparison of Exchange Interactions in II-VI, III-V, and I-II-V Dilute Magnetic Semiconductors: Density Functional Approach,
- KOs2O6: Superconducting rattler
- Exchange interaction and conductivity in ferroelectric hexaferrite
- Interstitial Mn in (Ga, Mn)As: Binding energy and exchange coupling
- The spin-reorientation transition on Ni/Cu(001) surface covered with hydrogen
- Structure of the cobalt-filled missing-row reconstruction of Pt(110)
- Anisotropic x-ray magnetic linear dichroism at the L 2,3 edges of cubic Fe, Co, and Ni: AB INITIO calculations and model theory.
- Ferromagnetic transition temperature enhancement in (Ga, Mn)As semiconductors by carbon codoping.
- Electronic structure and magnetism of 3d metal substituted Li3N
- Charge order in magnetite. An LDA+U study
- Spin state of LaCoO3: Dependence on CoO6 octahedra geometry
- Exchange interactions in barium hexaferrite
- Magnetism in La substituted Sr hexaferrite
- Exchange coupling in Eu monochalcogenides from first principles
- Lattice expansion of (Ga, Mn)As: The role of substitutional Mn and of the compensating defects
- Ab-initio study of diluted magnetic semiconductors
- AB INITIO calculations of magneto-optical effects.
- Correlated doping in semiconductors: The role of donors in III-V diluted magnetic semiconductors.
- Disorder-induced effects in III-V semiconductors with Mn.
- First-principles investigation of the damping of fast magnetization precession in ferromagnetic 3 d metals.
- Electronic structure of lithium nitridoferrate: Effects of correlation and spin-orbit coupling.
- Electronic states in Ga 1-x Mn x As: Substitutional versus interstitial position of Mn.
- Lattice constant in diluted magnetic semiconductors (Ga, Mn)As.
- Self-interaction correction and contact hyperfine field.
- The influence of hydrogen adsorption on magnetic properties of Ni/Cu(001) surface.
- Anomalous ferromagnetism of a monoatomic Co wire at the Pt(111) surface step edge
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| is http://linked.open...vavai/cep/projekt
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