{"currentpage":1,"firstResult":0,"maxresult":10,"pagecode":5,"pageindex":{"endPagecode":5,"startPagecode":1},"records":[{"abstractinfo":"Similar to the cases of 3<span style=\"color:red\">d</span>(n) ions in 4-fold (or 8-fold) and 6-fold cubic coordinations, a simple and uniform method that calculates the spin-lattice coupling coefficients <span style=\"color:red\">G</span>11 and <span style=\"color:red\">G</span>44 for those ions in the more complex 12-fold cubic coordination from the derivatives of zero-field splittings in low symmetries with respect to the distinct structural parameters has been established. Through this method, the analytic expressions of <span style=\"color:red\">G</span>11 and <span style=\"color:red\">G</span>44 for 3<span style=\"color:red\">d</span>5 ions in this cubic coordination based on various mechanisms and models have been given. The results are rather different from those in 4-fold (or 8-fold) and 6-fold cubic coordinations. As an example, the coefficients <span style=\"color:red\">G</span>11 and <span style=\"color:red\">G</span>44 for Fe3+ in K+ site ( 12-fold cubic coordination) as well as Ta5+ site (6-fold cubic coordination) of KTaO3 crystal are studied from the important spin-orbit coupling mechanism. When we compare these results with the experimental findings, it appears that the Fe3+ ion is in a Ta5+ site, and not in a K+ site as shown by some researchers.","authors":[],"categoryName":"|","doi":"","fpage":"35","id":"0f1c5243-a28b-45ed-a5c7-4f2ad08156a9","issue":"1","journal":{"abbrevTitle":"PBM","id":"b1289047-807c-4b57-bffc-a126ac2ffa2a","issnPpub":"0921-4526","publisherId":"PBM","title":"Physica B-Condensed Matter"},"keywords":[{"id":"a40c8bb1-9704-4df6-9c6e-543425ceb7f7","keyword":"s-6-state ions;symmetry;formulas","originalKeyword":"s-6-state ions;symmetry;formulas"}],"language":"en","publisherId":"0921-4526_1992_1_1","title":"SPIN-LATTICE COUPLING-COEFFICIENTS <span style=\"color:red\">G</span>(11) AND <span style=\"color:red\">G</span>(44) FOR 3<span style=\"color:red\">D</span>(5) IONS IN 12-FOLD CUBIC COORDINATION","volume":"179","year":"1992"},{"abstractinfo":"The local structures and the <span style=\"color:red\">g</span> factors <span style=\"color:red\">g</span> (//) and <span style=\"color:red\">g</span> (aSyen) for the isoelectronic 3<span style=\"color:red\">d</span>(9) ions Cu(2+) and Ni(+) in CdS are theoretically investigated from the perturbation formulas of these parameters for a 3<span style=\"color:red\">d</span>(9) ion under trigonally distorted tetrahedral environments. In consideration of significant covalency of the [MS(4)] combinations (M = Cu and Ni), the ligand orbital and spin-orbit coupling contributions are taken into account using the cluster approach. Based on the studies, the substitutional impurity Cu(2+) (or Ni(+)) on Cd(2+) site is found to undergo a small inward displacement 0.026 (or a slight outward shift 0.017 ) towards (or away from) the ligand triangle along C (3) axis. The theoretical <span style=\"color:red\">g</span> factors for both ions based on the above impurity displacements are in good agreement with the experimental data.","authors":[],"categoryName":"|","doi":"","fpage":"483","id":"d001d26e-a3f0-46a4-be3e-0a0310199cef","issue":"9","journal":{"abbrevTitle":"PACOM","id":"a33fbe7a-b9a6-47f0-bc33-74bfc411a55a","issnPpub":"0342-1791","publisherId":"PACOM","title":"Physics and Chemistry of Minerals"},"keywords":[{"id":"641815fc-a516-4ef7-a908-3b540dca0863","keyword":"Electron paramagnetic resonance;Defect structures;Crystal-fields and;spin Hamiltonians;Cu(2+);Ni(+);CdS;electron-paramagnetic-resonance;atomic screening constants;defect;structures;crystal-field;3<span style=\"color:red\">d</span> impurities;scf functions;semiconductors;parameters;epr;spectra","originalKeyword":"Electron paramagnetic resonance;Defect structures;Crystal-fields and;spin Hamiltonians;Cu(2+);Ni(+);CdS;electron-paramagnetic-resonance;atomic screening constants;defect;structures;crystal-field;3d impurities;scf functions;semiconductors;parameters;epr;spectra"}],"language":"en","publisherId":"0342-1791_2009_9_1","title":"Theoretical investigations of the local structures and the <span style=\"color:red\">g</span> factors for 3<span style=\"color:red\">d</span>(9) ions in CdS","volume":"36","year":"2009"},{"abstractinfo":"By successively taking into account various interactions for <span style=\"color:red\">d</span>(2) ions in trigonally distorted cubic crystal fields, detailed analyses, derivations and calculations of the zero-field splitting (ZFS) and <span style=\"color:red\">g</span> factors of the ground state have been carried out; and their physical essentials and origins have been clearly revealed. The mistakes and shortcomings in some references have been corrected and improved. The calculated results are in excellent agreement with experimental data and much better than those of previous work. It is found that both the combined action of the trigonal field and spin-orbit interaction and the interaction between the ground state and excited states are quite necessary for causing ZFS of the ground state, and both the spin-orbit interaction and the admixture between the ground state and excited states are necessary for causing the deviation of <span style=\"color:red\">g</span> factors of the ground state from spin-only values.","authors":[],"categoryName":"|","doi":"","fpage":"373","id":"c6a0f23a-b097-4950-b26e-4e5817363995","issue":"3","journal":{"abbrevTitle":"CITP","id":"45f28bf6-874e-4b98-936f-4562e2c56a77","issnPpub":"0253-6102","publisherId":"CITP","title":"Communications in Theoretical Physics"},"keywords":[{"id":"b5add049-cdb2-4ccb-bc22-523810952e04","keyword":"zero-field splitting;<span style=\"color:red\">g</span> factors;<span style=\"color:red\">d</span>(2) ions;crystal field;combined;action;admixture of wavefunction","originalKeyword":"zero-field splitting;g factors;d(2) ions;crystal field;combined;action;admixture of wavefunction"}],"language":"en","publisherId":"0253-6102_1998_3_1","title":"Zero-field splitting and <span style=\"color:red\">g</span> factors for <span style=\"color:red\">d</span>(2) ions in trigonally distorted cubic crystal fields","volume":"30","year":"1998"},{"abstractinfo":"The <span style=\"color:red\">Wang</span>-Landau algorithm is used to study the thermodynamic and magnetic properties of triangular spin-chain system based on two-dimensional Ising model in order to understand the magnetic-order dynamics in Ca(3)Co(2)O(6) compound. The calculated results demonstrate that the equilibrium state of the rigid spins produces the two-step magnetization curve at low temperature even when the random-exchange term is considered. This work indicates that the four-step magnetization behavior observed experimentally must be due to the nonequilibrium magnetization.","authors":[],"categoryName":"|","doi":"","fpage":"","id":"e9390bb3-bf93-4252-99d0-4fe8f8106ef5","issue":"17","journal":{"abbrevTitle":"PRB","id":"48ba155b-d6de-484c-bd85-973be949b8c5","issnPpub":"1098-0121","publisherId":"PRB","title":"Physical Review B"},"keywords":[{"id":"bd83375f-1639-4e72-ac12-cd2db66ceb84","keyword":"calcium compounds;exchange interactions (electron);Ising model;magnetisation;thermodynamics;one-dimensional ca3co2o6;density-of-states;compound ca3co2o6;phase-diagram;proteins;crystal","originalKeyword":"calcium compounds;exchange interactions (electron);Ising model;magnetisation;thermodynamics;one-dimensional ca3co2o6;density-of-states;compound ca3co2o6;phase-diagram;proteins;crystal"}],"language":"en","publisherId":"1098-0121_2009_17_1","title":"Two-step magnetization in a spin-chain system on the triangular lattice: <span style=\"color:red\">Wang</span>-Landau simulation","volume":"79","year":"2009"},{"abstractinfo":"The <span style=\"color:red\">g</span>-shifts Ag( = <span style=\"color:red\">g-g</span>(s), where <span style=\"color:red\">g</span>(s) approximate to 2.0023 is the free-ion value) of the isoelectronic 3<span style=\"color:red\">d</span>(3) series Cr3+. Mn4+ and Fe5+ in SrTiO3 crystals are calculated from the high-order perturbation formula based on the cluster approach for 3<span style=\"color:red\">d</span>3 ion in cubic octahedral site. The formula includes not only the contribution from the crystal-field (CF) mechanism, but also that from the charge-transfer (CT) mechanism (which is omitted in the CF theory). From the calculations, it is found that the contribution Delta <span style=\"color:red\">g</span>(CT) from the CT mechanism in sign is contrary to the corresponding Delta <span style=\"color:red\">g</span>(CF) from the CF mechanism and the relative importance of CT mechanism (characterized by vertical bar Delta <span style=\"color:red\">g</span>(CT)/Delta <span style=\"color:red\">g</span>(CF)vertical bar) increases with the increasing valence state (and hence the atomic number) of 3<span style=\"color:red\">d</span>(3) ion. The positive <span style=\"color:red\">g</span>-shift Delta <span style=\"color:red\">g</span> of SrTiO3:Fe5+ is due mainly to the contribution of CT mechanism. So, for the explanations of <span style=\"color:red\">g</span> factors of the high valence state 3<span style=\"color:red\">d</span>\" ions (e.<span style=\"color:red\">g</span>. Mn4+ and Fe5+) in crystals, the contributions from both CF and CT mechanisms should be taken into account. (c) 2005 Elsevier Ltd. All rights reserved.","authors":[],"categoryName":"|","doi":"","fpage":"1701","id":"5cbbf474-9bbd-4350-a583-7eedea5d0fa8","issue":"10","journal":{"abbrevTitle":"JOPACOS","id":"6268f571-fbc6-4d83-a6ed-a357d820c3df","issnPpub":"0022-3697","publisherId":"JOPACOS","title":"Journal of Physics and Chemistry of Solids"},"keywords":[{"id":"aa9af8e5-99a7-4737-9bcf-8c24c5215235","keyword":"oxides;crystal fields;electronic paramagnetic resonance;optical;properties;electron-paramagnetic-resonance;atomic screening constants;scf;functions;luminescence;parameters;spectra;temperature;manganese;lattices;csmgbr3","originalKeyword":"oxides;crystal fields;electronic paramagnetic resonance;optical;properties;electron-paramagnetic-resonance;atomic screening constants;scf;functions;luminescence;parameters;spectra;temperature;manganese;lattices;csmgbr3"}],"language":"en","publisherId":"0022-3697_2005_10_1","title":"Studies of EPR <span style=\"color:red\">g</span> factors of the isoelectronic 3<span style=\"color:red\">d</span>(3) series Cr3+Mn4+ and Fe5+ in SrTiO3 crystals","volume":"66","year":"2005"},{"abstractinfo":"By the use of a first principles density functional theory, two kinds of models, namely the Rice-<span style=\"color:red\">Wang</span> thermodynamics model and the Seah quasi-chemical model, are employed to evaluate the embrittling tendency of a grain boundary (GB) due to the 3<span style=\"color:red\">d</span> element segregation. The first principles method based on those two models is appropriate for calculating the chemical and structural relaxation contributions to the changes of GB cohesion with the 3<span style=\"color:red\">d</span> segregants. The effects of the 3<span style=\"color:red\">d</span> transition elements, such as Ti, V, Cr and Mn, on a stable fcc Fe Sigma 11 [1 (1) over bar0]/(11 (3) over bar) GB are studied and the difference between these two models is interpreted. When the chemical and the structural relaxation effects are taken into account, the calculated results for these two models are coincident for most of the elements studied, except for chromium. After analysing their chemical bonding in detail, we find that this discrepancy may be attributable to a lower susceptibility of the Seah model to the bonding anisotropy caused by Cr in the GB. It is proposed that the Seah model should be prudently used for some elements, especially those lying in the middle of a transition period.","authors":[],"categoryName":"|","doi":"","fpage":"8339","id":"37899acc-40b6-41f8-b101-1f656ec7ef0d","issue":"49","journal":{"abbrevTitle":"JOPM","id":"f0e359df-48a6-4a7f-b16d-2389d3e793ee","issnPpub":"0953-8984","publisherId":"JOPM","title":"Journal of Physics-Condensed Matter"},"keywords":[{"id":"50b55621-5ef4-4bf8-aa6d-4843d27b2d2c","keyword":"phosphorus;adsorption;interstitials;decohesion;magnetism;systems;cluster;metals;boron","originalKeyword":"phosphorus;adsorption;interstitials;decohesion;magnetism;systems;cluster;metals;boron"}],"language":"en","publisherId":"0953-8984_2003_49_2","title":"The effects of 3<span style=\"color:red\">d</span> alloying elements on grain boundary cohesion in gamma-iron: a first principles study on interface embrittlement due to the segregation","volume":"15","year":"2003"},{"abstractinfo":"A uniform und simple method suitable to all <span style=\"color:red\">d</span>(n) ions is established for the calculation of spin-lattice coupling coefficients <span style=\"color:red\">G</span>11 and <span style=\"color:red\">G</span>44 in T(<span style=\"color:red\">d</span>) symmetry. According to the method, the coefficients <span style=\"color:red\">G</span>11 and <span style=\"color:red\">G</span>44 for Fe3+ ion in GaP crystal have been obtained from the high-order perturbation formulae of zero-field splitting in tetragonal and trigonal fields based on the spin-orbit coupling mechanism. The calculated results show good agreement with the experimental findings.","authors":[],"categoryName":"|","doi":"","fpage":"1667","id":"b233426d-25e3-4999-b670-db679a79cdaa","issue":"12","journal":{"abbrevTitle":"NCDSIDFDMAMACPFPB","id":"bcd17c32-87fa-4d95-98ec-1b9776853fad","issnPpub":"0392-6737","publisherId":"NCDSIDFDMAMACPFPB","title":"Nuovo Cimento Della Societa Italiana Di Fisica D-Condensed Matter Atomic Molecular and Chemical Physics Fluids Plasmas Biophysics"},"keywords":[{"id":"e29dba05-8a11-4633-af02-10296ff05c28","keyword":"level splitting and interaction;electron paramagnetic resonance and;relaxation;crystal and ligand fields;<span style=\"color:red\">d</span>-orbital theory;ions","originalKeyword":"level splitting and interaction;electron paramagnetic resonance and;relaxation;crystal and ligand fields;d-orbital theory;ions"}],"language":"en","publisherId":"0392-6737_1990_12_1","title":"CALCULATION OF THE SPIN-LATTICE COUPLING-COEFFICIENTS <span style=\"color:red\">G</span>11 AND <span style=\"color:red\">G</span>44 FOR GAP-FE(3+) CRYSTAL","volume":"12","year":"1990"},{"abstractinfo":"The perturbation formula of <span style=\"color:red\">g</span> factor for 3<span style=\"color:red\">d</span>(7) ion in cubic octahedral crystals has been obtained from a cluster approach. In the formula, the parameters related to the configuration interaction and the covalency reduction effect can be obtained from the optical spectra of the crystal under study and so no adjustable parameters are applied. From the formula, the <span style=\"color:red\">g</span> factors for Co2+ in fluoroperovskites LiBaF3, KMBF3, KZnF3 and CsCdF3 are calculated. The calculated results are in agreement with the observed values. The <span style=\"color:red\">g</span> factor following the order of LiBaF3 : Co2+ < KMgF3 : Co2+ < KZnF3: Co2+ < CsCdF3 : Co2+ is also explained. (C) 2000 Elsevier Science B.V. All rights reserved.","authors":[],"categoryName":"|","doi":"","fpage":"123","id":"62c668d3-8a7a-4941-ae93-9f4dcb8d2312","issue":"42737","journal":{"abbrevTitle":"PBM","id":"b1289047-807c-4b57-bffc-a126ac2ffa2a","issnPpub":"0921-4526","publisherId":"PBM","title":"Physica B-Condensed Matter"},"keywords":[{"id":"55561ec9-e5ab-430c-854a-11a4884d9adc","keyword":"electron paramagnetic resonance;crystal- and ligand-field theory;Co2+;LiBaF3;KMgF3;KZnF3;CsCdF3;perovskite;transition;impurities;crystals","originalKeyword":"electron paramagnetic resonance;crystal- and ligand-field theory;Co2+;LiBaF3;KMgF3;KZnF3;CsCdF3;perovskite;transition;impurities;crystals"}],"language":"en","publisherId":"0921-4526_2000_42737_3","title":"Investigations of the <span style=\"color:red\">g</span> factors for Co2+ in fluoroperovskites","volume":"291","year":"2000"},{"abstractinfo":"The EPR <span style=\"color:red\">g</span> factors of Cr3+ in NaCrS2 and NaCrSe2 crystals are calculated from the high-order perturbation formulas based on the one-spin-orbit (SO)-coupling-parameter (i.e., the SO-coupling-parameter of the central 3<span style=\"color:red\">d</span>(n) ion) as well as the two-SO-coupling-parameter (i.e., the SO-coupling-parameter of the 3<span style=\"color:red\">d</span>(n) ion and that of ligands) models for 3<span style=\"color:red\">d</span>(n) ions in cubic octahedral sites. The calculated results (in particular for NaCrSe2) based on the two-SO-coupling-parameter model are closer to the observed values than those based on the one-SO-coupling-parameter model, suggesting that for calculations of the <span style=\"color:red\">g</span> factor of 3<span style=\"color:red\">d</span>(n) ions in covalent crystals the two-SO-coupling-parameter model is preferable to the one-SO-coupling-parameter model. The reasonableness of the calculated results from the two-SO-coupling-parameter model is discussed.","authors":[],"categoryName":"|","doi":"","fpage":"369","id":"7cd913b5-5e5c-4fdb-b635-79afd36e3fcb","issue":"5","journal":{"abbrevTitle":"ZFNSAJOPS","id":"1a5d2a8e-76c4-4142-a409-c3fb08d6eea4","issnPpub":"0932-0784","publisherId":"ZFNSAJOPS","title":"Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences"},"keywords":[{"id":"d65d165b-153e-4dc4-b119-bb7b7768dd0c","keyword":"electron paramagnetic resonance;crystal- and ligand-field theory;spin-orbit coupling;Cr3+;NaCrS2;NaCrSe2;atomic screening constants;chromium(iii) sulfides;scf functions;crystals;selenides;resonance;spectra","originalKeyword":"electron paramagnetic resonance;crystal- and ligand-field theory;spin-orbit coupling;Cr3+;NaCrS2;NaCrSe2;atomic screening constants;chromium(iii) sulfides;scf functions;crystals;selenides;resonance;spectra"}],"language":"en","publisherId":"0932-0784_2005_5_1","title":"Investigations of the EPR <span style=\"color:red\">g</span> factors of NaCrS2 and NaCrSe2","volume":"60","year":"2005"},{"abstractinfo":"This paper presents a cluster approach to the calculation of the <span style=\"color:red\">g</span> factors for 3<span style=\"color:red\">d</span>(7) ions in cubic octahedral crystals, in which the parameters related to the configuration interaction and the covalency reduction effects are obtained from optical spectra of the studied crystals, and so no adjustable parameters are applied. From the approach, the <span style=\"color:red\">g</span> factors for MgO:Co2+ and CaO:Co2+ are calculated. The calculated results show good agreement with the observed values. The experimental values of <span style=\"color:red\">g</span> < 4.333 (the first order value in absence of configuration and covalency interactions) for MgO:Co2+ and <span style=\"color:red\">g</span> > 4.333 for CaO:Co2+ are also explained.","authors":[],"categoryName":"|","doi":"","fpage":"249","id":"e6ab3f87-938a-4036-81be-2771c67ff0f7","issue":"42798","journal":{"abbrevTitle":"ZFNSAJOPS","id":"1a5d2a8e-76c4-4142-a409-c3fb08d6eea4","issnPpub":"0932-0784","publisherId":"ZFNSAJOPS","title":"Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences"},"keywords":[{"id":"fd41ffcd-60c4-412c-841e-c209e7a591ff","keyword":"electron paramagnetic resonance (EPR);crystal-field theory;Co2+ ion;MgO;CaO","originalKeyword":"electron paramagnetic resonance (EPR);crystal-field theory;Co2+ ion;MgO;CaO"}],"language":"en","publisherId":"0932-0784_2001_42798_2","title":"Theoretical studies of the <span style=\"color:red\">g</span> factors for Co2+ in MgO and CaO crystals","volume":"56","year":"2001"}],"totalpage":2267,"totalrecord":22670}