{"currentpage":1,"firstResult":0,"maxresult":10,"pagecode":5,"pageindex":{"endPagecode":5,"startPagecode":1},"records":[{"abstractinfo":"The density-functional theory (<span style=\"color:red\">DFT</span>) within the full potential linearized augmented plane wave (FPLAPW) method was applied to study the layered organic-inorganic hybrid Fe[CH(3)(CH(2))(2)PO(3)(H(2)O)]. The relative stability of the ground state, the <span style=\"color:red\">electronic</span> band <span style=\"color:red\">structure</span>, the magnetic and the conducting properties were investigated. The calculations reveal that the compound has a stable ferromagnetic ground state and the spin magnetic moment per molecule is about 4.0 mu(B), which is mainly from Fe(II) ion. By analysis of the band <span style=\"color:red\">structure</span>, we find that the compound has <span style=\"color:red\">half-metallic</span> properties. (c) 2008 Elsevier B.V. All rights reserved.","authors":[],"categoryName":"|","doi":"","fpage":"2074","id":"e40a67f9-d0e0-4351-99d0-91bf02df2766","issue":"15","journal":{"abbrevTitle":"JOMAMM","id":"5d7a0764-3359-4184-bc25-ad22bbdaf30a","issnPpub":"0304-8853","publisherId":"JOMAMM","title":"Journal of Magnetism and Magnetic Materials"},"keywords":[{"id":"8ca1e528-21ee-4000-afd2-3b646704310a","keyword":"<span style=\"color:red\">DFT</span>;<span style=\"color:red\">ferromagnet</span>;<span style=\"color:red\">electronic</span> <span style=\"color:red\">structure</span>;<span style=\"color:red\">half-metallic</span> <span style=\"color:red\">property</span>;<span style=\"color:red\">temperature</span>","originalKeyword":"DFT;ferromagnet;electronic structure;half-metallic property;temperature"}],"language":"en","publisherId":"0304-8853_2008_15_1","title":"The ferromagnetic and <span style=\"color:red\">half-metallic</span> properties of the layered organic-inorganic hybrid Fe CH(3)(CH(2))(2)PO(3)(H(2)O)","volume":"320","year":"2008"},{"abstractinfo":"The <span style=\"color:red\">electronic</span> structures and magnetic properties of Si(3)CaC(4) in zinc-blende phase has been studied by employing the first-principles method based on density functional theory (<span style=\"color:red\">DFT</span>). The calculations predict stable ferromagnetic ground state in Si(3)CaC(4), resulting from calcium substitution for silicon. The calculated total magnetic moment is 2.00 mu(B) per supercell, which mainly arises from the Ca and neighboring C atoms. Band structures and density of states studies show <span style=\"color:red\">half-metallic</span> (HM) ferromagnetic <span style=\"color:red\">property</span> for Si(3)CaC(4). The ferromagnetic coupling is generally observed between the Ca and C atoms. The ferromagnetism of Si(3)CaC(4) can be explained by the hole-mediated double exchange mechanism. The sensitivity of <span style=\"color:red\">half</span>-metallicity of Si(3)CaC(4) as a function of lattice constant is also discussed, and the <span style=\"color:red\">half</span>-metallicity can be kept in a wider lattice constant range.","authors":[],"categoryName":"|","doi":"","fpage":"319","id":"c22c85e9-ea54-4712-bd6d-403cc0c4cf0a","issue":"3","journal":{"abbrevTitle":"EPJB","id":"7e73e1c1-9500-410e-916d-2d1b8f2a2e6e","issnPpub":"1434-6028","publisherId":"EPJB","title":"European Physical Journal B"},"keywords":[{"id":"0c722c11-82bb-42e8-ac47-1e3f874b32ab","keyword":"diluted magnetic semiconductor;ferromagnetism;1st-principles;mn;films","originalKeyword":"diluted magnetic semiconductor;ferromagnetism;1st-principles;mn;films"}],"language":"en","publisherId":"1434-6028_2011_3_1","title":"<span style=\"color:red\">Electronic</span> <span style=\"color:red\">structure</span> and <span style=\"color:red\">half-metallic</span> <span style=\"color:red\">property</span> of Si(3)CaC(4)","volume":"83","year":"2011"},{"abstractinfo":"The <span style=\"color:red\">electronic</span> and magnetic properties of the transition-metal compound MnSn were studied, using the full potential augmented plane wave plus local orbitals method within density functional theory. The total energy calculations show, amongst four investigated structures: zinc-blende, NaCl, CsCl, and NiAs, MnSn prefers the antiferromagnetic NiAs <span style=\"color:red\">structure</span> at the ground state. It was found that only the zinc-blende metastable phase is a <span style=\"color:red\">half-metallic</span> <span style=\"color:red\">ferromagnet</span> with a magnetic moment of 3.00(mu B) per formula unit, the ferromagnetic configuration is more stable than the antiferromagnetic one energetically. Its <span style=\"color:red\">half-metallic</span> gap reaches 0.24 eV at the equilibrium volume, and keep non-zero until compressed by 16% in the relative volume. The details of the <span style=\"color:red\">electronic</span> <span style=\"color:red\">structure</span> of zinc-blende MnSn were examined, the <span style=\"color:red\">half</span>-metalli city is attributed to the large exchange splitting and bonding-antibonding splitting. The volume compression results in the upward movement of the Fermi level, due to the increase in bandwidths, under the volume expansion an opposite behavior was found. (C) 2007 Elsevier Ltd. All fights reserved.","authors":[],"categoryName":"|","doi":"","fpage":"18","id":"66c7f230-a28e-4f82-ba7b-d9c40cbb963d","issue":"42737","journal":{"abbrevTitle":"SSC","id":"94184338-76ce-44bb-99c2-e5721f7e37e3","issnPpub":"0038-1098","publisherId":"SSC","title":"Solid State Communications"},"keywords":[{"id":"e6eb8ed0-1edb-406a-b848-be337e850aec","keyword":"magnetically ordered materials;<span style=\"color:red\">electronic</span> band <span style=\"color:red\">structure</span>;ground-state;<span style=\"color:red\">temperature</span>;alloys;stability;fe3o4;cro2;se;te;sb","originalKeyword":"magnetically ordered materials;electronic band structure;ground-state;temperature;alloys;stability;fe3o4;cro2;se;te;sb"}],"language":"en","publisherId":"0038-1098_2007_42737_1","title":"<span style=\"color:red\">Electronic</span> <span style=\"color:red\">structure</span> and magnetic <span style=\"color:red\">property</span> of MnSn: Prediction of <span style=\"color:red\">half-metallic</span> ferromagnetism in zinc-blende <span style=\"color:red\">structure</span>","volume":"144","year":"2007"},{"abstractinfo":"The <span style=\"color:red\">electronic</span> <span style=\"color:red\">structure</span> and <span style=\"color:red\">half</span>-metallicity of molecule-based <span style=\"color:red\">ferromagnet</span> Cr [N(CN)(2)](2) have been investigated using first-principles with generalized gradient approximation. The total energy, spin-polarized <span style=\"color:red\">electronic</span> band <span style=\"color:red\">structure</span>, density of states (DOSs) and spin magnetic moments were all calculated. The calculations reveal that the compound Cr[N(CN)(2)](2) is a really <span style=\"color:red\">half-metallic</span> <span style=\"color:red\">ferromagnet</span> with a integral magnetic moment of 2.0000 mu(B) per molecule in the optimized lattice constant. Based on the spin distribution and the DOS, it is found that the total magnetic moment is mainly from the Cr(2+) with relative small contribution from C and N atoms. The sensitivity of the <span style=\"color:red\">half</span>-metallicity to small change in lattice constant is also discussed.","authors":[],"categoryName":"|","doi":"","fpage":"189","id":"15dc6ba7-0e7e-4684-9951-3f8a8321c84f","issue":"2","journal":{"abbrevTitle":"CJOCP","id":"994b219b-2caf-47b3-b56d-3097d297c1be","issnPpub":"1674-0068","publisherId":"CJOCP","title":"Chinese Journal of Chemical Physics"},"keywords":[{"id":"0209298b-43cd-4e5c-97c6-c56759e4ad19","keyword":"First principles;Magnetic <span style=\"color:red\">property</span>;<span style=\"color:red\">Half-metallic</span> <span style=\"color:red\">property</span>;ab-initio;1st-principles;pressure;magnets","originalKeyword":"First principles;Magnetic property;Half-metallic property;ab-initio;1st-principles;pressure;magnets"}],"language":"en","publisherId":"1674-0068_2011_2_1","title":"First Principles Study of <span style=\"color:red\">Electronic</span> <span style=\"color:red\">Structure</span> and <span style=\"color:red\">Half</span>-metallicity of Molecule-based <span style=\"color:red\">Ferromagnet</span> Cr N(CN)(2) (2)","volume":"24","year":"2011"},{"abstractinfo":"The first principles within the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) approach were applied to study the new mixed valence compound Ba(2)F(2)Fe(1.5)S(3). The density of states, the <span style=\"color:red\">electronic</span> band <span style=\"color:red\">structure</span> and the spin magnetic moment are calculated. The calculations reveal that the compound has an antiferromagnetic interaction between the Fe(III) and Fe(II) ions arising from the bridging S atoms, which validate the experimental assumptions that there is a low-dimensional antiferromagnetic interaction in Ba(2)F(2)Fe(1.5)S(3). The spin magnetic moment mainly comes from the Fe(III) and Fe(II) ions with smaller contribution from S anion. By analysis of the band <span style=\"color:red\">structure</span>, we find that the compound has <span style=\"color:red\">half-metallic</span> <span style=\"color:red\">property</span>. (C) 2008 Elsevier B.V. All rights reserved.","authors":[],"categoryName":"|","doi":"","fpage":"1192","id":"da45a202-ae78-4608-a5ad-4edc5420a274","issue":"9","journal":{"abbrevTitle":"JOMAMM","id":"5d7a0764-3359-4184-bc25-ad22bbdaf30a","issnPpub":"0304-8853","publisherId":"JOMAMM","title":"Journal of Magnetism and Magnetic Materials"},"keywords":[{"id":"01c620be-5fdf-4d79-b84a-8ba624f8807c","keyword":"<span style=\"color:red\">DFT</span>;Antiferromagnetic;<span style=\"color:red\">Electronic</span> <span style=\"color:red\">structure</span>;Superexchange interaction;Mixed valence iron compound;fe-57 mossbauer spectrum;transition point;magnetite;ilvaite;systems","originalKeyword":"DFT;Antiferromagnetic;Electronic structure;Superexchange interaction;Mixed valence iron compound;fe-57 mossbauer spectrum;transition point;magnetite;ilvaite;systems"}],"language":"en","publisherId":"0304-8853_2009_9_2","title":"First-principles <span style=\"color:red\">electronic-structure</span> calculation on the spin distribution and the <span style=\"color:red\">half-metallic</span> properties of the mixed valence iron compound Ba(2)F(2)Fe(1.5)S(3)","volume":"321","year":"2009"},{"abstractinfo":"Recently, sp <span style=\"color:red\">half-metallic</span> ferromagnetism in alkali metal/alkaline earth pnictides (I/II-V) with zinc blende <span style=\"color:red\">structure</span> was predicted by first-principles calculations (Sieberer et al 2006 Phys. Rev. B 73 024404). To search for <span style=\"color:red\">half-metallic</span> ferromagnets with a more stable <span style=\"color:red\">structure</span> in alkali metal pnictides MX ( M = Li, Na, K; X = N, P, As), we apply here first-principles all-electron and pseudopotential-method-based density functional theory to investigate the <span style=\"color:red\">electronic</span> and magnetic properties of these compounds with rocksalt <span style=\"color:red\">structure</span>. Five rocksalt compounds are found to be <span style=\"color:red\">half-metallic</span> ferromagnets with a magnetic moment of 2.00 mu(B)/f.u., and they are more stable energetically than the ones with zinc blende <span style=\"color:red\">structure</span>, which makes them more promising candidates for the possible growth of <span style=\"color:red\">half-metallic</span> films or ultrathin films on suitable semiconductor substrates. Furthermore, we show that both lithium- and nitrogen- terminated ( 111) surfaces of rocksalt lithium nitride retain the bulk <span style=\"color:red\">half-metallic</span> characteristic, and the surface atomic magnetic moments are enhanced compared to the bulk values.","authors":[],"categoryName":"|","doi":"","fpage":"","id":"38c546d8-046b-4bad-8a7e-631ebad4f1f1","issue":"27","journal":{"abbrevTitle":"JOPM","id":"f0e359df-48a6-4a7f-b16d-2389d3e793ee","issnPpub":"0953-8984","publisherId":"JOPM","title":"Journal of Physics-Condensed Matter"},"keywords":[{"id":"99a2ed92-3be4-4df5-9c52-9b4da9d291a0","keyword":"spintronics;stability","originalKeyword":"spintronics;stability"}],"language":"en","publisherId":"0953-8984_2009_27_1","title":"Bulk and surface sp <span style=\"color:red\">half-metallic</span> ferromagnetism in alkali metal pnictides with rocksalt <span style=\"color:red\">structure</span>: a first-principles calculation","volume":"21","year":"2009"},{"abstractinfo":"First-principles calculations are employed to study the structural and magnetic properties of SrC and BaC in four different phases: rocksalt, CsCl, zinc blende, and NiAs. The obtained results indicate that both compounds show <span style=\"color:red\">half-metallic</span> behavior in all phases except the CsCl-type <span style=\"color:red\">structure</span>. Among them the rocksalt <span style=\"color:red\">structure</span> is found to be the most stable one with a robust <span style=\"color:red\">half-metallic</span> characteristic with respect to the lattice compression and expansion. The magnetic phase transition <span style=\"color:red\">temperature</span> T-c of the rocksalt phase is calculated employing both the mean-field approximation and the random-phase approximation. The predicted T-c values of both compounds are considerably above room <span style=\"color:red\">temperature</span>.","authors":[],"categoryName":"|","doi":"","fpage":"","id":"857a1064-943d-4a0b-8288-5613e4d9050d","issue":"8","journal":{"abbrevTitle":"APL","id":"5e3c428a-be96-46d5-bcb9-94a4fce832b0","issnPpub":"0003-6951","publisherId":"APL","title":"Applied Physics Letters"},"keywords":[{"id":"480ad20d-6dc2-4953-9b81-6db80f2ce0a2","keyword":"semiconductors","originalKeyword":"semiconductors"}],"language":"en","publisherId":"0003-6951_2007_8_1","title":"<span style=\"color:red\">Half-metallic</span> sp-electron ferromagnets in rocksalt <span style=\"color:red\">structure</span>: The case of SrC and BaC","volume":"91","year":"2007"},{"abstractinfo":"Using the first-principles full-potential linearized augmented plane-wave method based on density functional theory, we have investigated the <span style=\"color:red\">electronic</span> <span style=\"color:red\">structure</span> and magnetism of hypothetical MC (M=Mg, Ca, Sr, and Ba) compounds with the zinc-blende (ZB) crystal <span style=\"color:red\">structure</span>. It is shown that ZB CaC, SrC, and BaC are <span style=\"color:red\">half-metallic</span> ferromagnets with large <span style=\"color:red\">half-metallic</span> gaps (up to 0.83 eV). The <span style=\"color:red\">half</span> metallicity is found to be robust with respect to the lattice compression and is maintained up to the lattice-constant contraction of 14%, 13%, and 9% for CaC, SrC, and BaC, respectively. The exchange interactions in these compounds are studied using the augmented spherical wave method in conjunction with the frozen-magnon approach. The Curie <span style=\"color:red\">temperature</span> is estimated within both the mean field approximation and the random phase approximation. The predicted Curie temperatures of all three <span style=\"color:red\">half-metallic</span> compounds considerably exceed the room <span style=\"color:red\">temperature</span>. The large <span style=\"color:red\">half-metallic</span> gaps, the robustness of the <span style=\"color:red\">half</span> metallicity with respect to the lattice contraction, and the high Curie temperatures make these systems interesting candidates for applications in spintronic devices. The absence of the transition-metal atoms makes these compounds important model systems for the study of the origin and properties of the <span style=\"color:red\">half-metallic</span> ferromagnetism of s-p electron systems.","authors":[],"categoryName":"|","doi":"","fpage":"","id":"b353ac52-e528-4d34-b843-9997464ead4c","issue":"17","journal":{"abbrevTitle":"PRB","id":"48ba155b-d6de-484c-bd85-973be949b8c5","issnPpub":"1098-0121","publisherId":"PRB","title":"Physical Review B"},"keywords":[{"id":"7b76f8eb-d6c4-4808-82ae-98d8be1942d7","keyword":"correlated systems;room-<span style=\"color:red\">temperature</span>;band-<span style=\"color:red\">structure</span>;1st-principles;stability;cro2","originalKeyword":"correlated systems;room-temperature;band-structure;1st-principles;stability;cro2"}],"language":"en","publisherId":"1098-0121_2007_17_1","title":"<span style=\"color:red\">Half-metallic</span> ferromagnetism in zinc-blende CaC, SrC, and BaC from first principles","volume":"75","year":"2007"},{"abstractinfo":"In this Letter, using the first-principles full-potential linearized augmented plane-wave (FP-LAPW) method, we extend the <span style=\"color:red\">electronic</span> <span style=\"color:red\">structure</span> and magnetism studies on zinc-blende <span style=\"color:red\">structure</span> of II-V compounds MX (M = Ca, Sr, Ba; X = N, P, As) [M. Sieberer, J. Redinger, S. Khmelevskyi, P. Mohn, Phys. Rev. B 73 (2006) 024404] to the rock-salt <span style=\"color:red\">structure</span>. It is found that, in the nine rock-salt compounds, only alkaline-earth nitrides CaN, SrN and BaN exhibit ferromagnetic <span style=\"color:red\">half-metallic</span> character with a magnetic moment of 1.00 mu(B) per formula unit. Furthermore, compared with the zinc-blende <span style=\"color:red\">structure</span> of CaN, SrN and BaN, the rock-salt <span style=\"color:red\">structure</span> has lower energy, which makes them more promising candidates of possible growth of <span style=\"color:red\">half-metallic</span> films on suitable substrates. (c) 2007 Elsevier B.V. All rights reserved.","authors":[],"categoryName":"|","doi":"","fpage":"1512","id":"72cf370b-9a46-45e6-a3e9-d65fdd87006f","issue":"9","journal":{"abbrevTitle":"PLA","id":"7b364793-d718-49d5-9832-ec34f0748fdf","issnPpub":"0375-9601","publisherId":"PLA","title":"Physics Letters A"},"keywords":[{"id":"4ebee52e-65a7-40ba-a8a8-cfb0bfab2590","keyword":"<span style=\"color:red\">half-metallic</span> ferromagnetism;alkaline-earth metals;first-principles;calculations;room-<span style=\"color:red\">temperature</span>","originalKeyword":"half-metallic ferromagnetism;alkaline-earth metals;first-principles;calculations;room-temperature"}],"language":"en","publisherId":"0375-9601_2008_9_1","title":"A first-principles study of <span style=\"color:red\">half-metallic</span> ferromagnetism in binary alkaline-earth nitrides with rock-salt <span style=\"color:red\">structure</span>","volume":"372","year":"2008"},{"abstractinfo":"Ab initio calculations have been performed to study the <span style=\"color:red\">electronic</span> band <span style=\"color:red\">structure</span> and ferromagnetic properties of the organic radical p-NPNN. The density of states, the total energy, and the spin magnetic moment were calculated. The calculations revealed that the delta phase of p-NPNN has a stable ferromagnetic ground state and the spin magnetic moment per molecule is 1.0mu(B), which is in good agreement with the experimental value. It is found that an unpaired electron in this compound is localized in a single occupied molecular orbital (SOMO) constituted primarily of pi *(NO) orbitals and the main contribution of the spin magnetic moment comes from the pi *(NO) orbitals. By analysis of the band <span style=\"color:red\">structure</span>, we find that the delta-phase crystal of p-NPNN may be a <span style=\"color:red\">half-metallic</span> magnet.","authors":[],"categoryName":"|","doi":"","fpage":"","id":"3eb5b2b4-83b5-43c6-aa8b-9ff224a9bc16","issue":"21","journal":{"abbrevTitle":"PRB","id":"48ba155b-d6de-484c-bd85-973be949b8c5","issnPpub":"1098-0121","publisherId":"PRB","title":"Physical Review B"},"keywords":[{"id":"458d7dc3-11b8-4def-bf23-87b99cdaaa5e","keyword":"ferromagnetic properties;ab-initio;p-npnn;nitroxide;radicals;crystal","originalKeyword":"ferromagnetic properties;ab-initio;p-npnn;nitroxide;radicals;crystal"}],"language":"en","publisherId":"1098-0121_2003_21_1","title":"<span style=\"color:red\">Electronic</span> <span style=\"color:red\">structure</span> of the organic <span style=\"color:red\">half-metallic</span> magnet 2-(4-nitrophenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 3-N-oxide","volume":"67","year":"2003"}],"totalpage":1041,"totalrecord":10407}