{"currentpage":1,"firstResult":0,"maxresult":10,"pagecode":5,"pageindex":{"endPagecode":5,"startPagecode":1},"records":[{"abstractinfo":"The electronic structure and properties of the layered ceramic Ti(3)SiC(2) have been examined by <span style=\"color:red\">ab</span> <span style=\"color:red\">initio</span> linear combination of atomic orbital calculations. With the calculated results we predict that the electronic conductivity of Ti(3)SiC(2) is metallic and anisotropic. The major factors governing the electronic properties are hybridized Ti 3d, Si 3p, and C 2p states and the p-d bonding stabilizes the structure. [S0163-1829(99)12127-1].","authors":[],"categoryName":"|","doi":"","fpage":"1441","id":"a067a6f8-c00e-4a0b-aa14-bfe7b637eb1e","issue":"3","journal":{"abbrevTitle":"PRB","id":"48ba155b-d6de-484c-bd85-973be949b8c5","issnPpub":"1098-0121","publisherId":"PRB","title":"Physical Review B"},"keywords":[{"id":"48c1b628-87e1-427d-a219-96e71fd896e3","keyword":"ti3sic2","originalKeyword":"ti3sic2"}],"language":"en","publisherId":"1098-0121_1999_3_1","title":"<span style=\"color:red\">Ab</span> <span style=\"color:red\">initio</span> <span style=\"color:red\">calculation</span> of titanium silicon carbide","volume":"60","year":"1999"},{"abstractinfo":"By determining the specific diffusion mechanism, the intrinsic diffusion coefficients for B in Si over a wide temperature range are calculated with an effective and reliable <span style=\"color:red\">ab</span> <span style=\"color:red\">initio</span> method under the condition of thermodynamics equilibrium. All the variables entering diffusion coefficients in the form of Arrhenius expression are determined. The calculated diffusion parameters and kinetic coefficients show excellent agreement with the accurate measurements. The good agreement between the calculational and experimental data confirms the interstitialcy mechanisms of B diffusion in Si and furthermore provides a straightforward and encouraging method to predict the kinetic diffusion coefficients and other properties of dopant in Si at finite temperatures.","authors":[],"categoryName":"|","doi":"","fpage":"567","id":"9f814e3f-b7e0-447a-8dff-17fcfe9a57e8","issue":"4","journal":{"abbrevTitle":"EPJB","id":"7e73e1c1-9500-410e-916d-2d1b8f2a2e6e","issnPpub":"1434-6028","publisherId":"EPJB","title":"European Physical Journal B"},"keywords":[{"id":"824cb013-f2a3-4c79-a4ab-c858a9edbd62","keyword":"interstitial boron;irradiated silicon;point-defects;phosphorus;si;pseudopotentials;dopants","originalKeyword":"interstitial boron;irradiated silicon;point-defects;phosphorus;si;pseudopotentials;dopants"}],"language":"en","publisherId":"1434-6028_2009_4_1","title":"<span style=\"color:red\">Ab</span> <span style=\"color:red\">initio</span> <span style=\"color:red\">calculation</span> of intrinsic diffusion coefficients for boron in silicon at finite temperatures","volume":"72","year":"2009"},{"abstractinfo":"The structural stability of the layered ternary carbide Ti(3)AlC(2) was studied up to 35 GPa using x-ray diffraction with a Merrill-Basset-type diamond anvil cell and <span style=\"color:red\">ab</span> <span style=\"color:red\">initio</span> calculations. The structure (P6(3)/mmc) was stable in the present pressure range without any phase transition. The Birch-Murnaghan equation of state was employed to fit the experimental pressure-volume date, from which the isothermal bulk modulus of Ti(3)AlC(2) was determined as 156 +/- 5 GPa, which was also supported by theoretical results. In addition, theoretical calculations described anisotropic pressure dependences of the lattice parameters, electronic structure, and bonding properties of Ti(3)AlC(2).","authors":[],"categoryName":"|","doi":"","fpage":"","id":"b7830bb5-7ae7-4736-a2a6-7f3464165326","issue":"1","journal":{"abbrevTitle":"JOAP","id":"7dcf8a89-0513-40ee-be2d-759941dcef7e","issnPpub":"0021-8979","publisherId":"JOAP","title":"Journal of Applied Physics"},"keywords":[{"id":"4dff0902-1cc6-4206-bc7d-d4b01ae443f3","keyword":"<span style=\"color:red\">ab</span> <span style=\"color:red\">initio</span> calculations;elastic moduli;electronic structure;equations;of state;high-pressure effects;lattice constants;space groups;titanium compounds;X-ray diffraction;liquid reaction synthesis;electronic-structure;gpa;compression;ti3sic2;behavior;crystal;ti3gec2;sn","originalKeyword":"ab initio calculations;elastic moduli;electronic structure;equations;of state;high-pressure effects;lattice constants;space groups;titanium compounds;X-ray diffraction;liquid reaction synthesis;electronic-structure;gpa;compression;ti3sic2;behavior;crystal;ti3gec2;sn"}],"language":"en","publisherId":"0021-8979_2009_1_3","title":"High-pressure powder x-ray diffraction experiments and <span style=\"color:red\">ab</span> <span style=\"color:red\">initio</span> <span style=\"color:red\">calculation</span> of Ti(3)AlC(2)","volume":"106","year":"2009"},{"abstractinfo":"The <span style=\"color:red\">ab</span> <span style=\"color:red\">initio</span> method has been performed to explore the elastic and optical properties of Al3Sc compound, based on a plane wave pseudopotential method. It can be seen that the calculated equilibrium lattice parameter and elastic constants are in reasonable agreement with the previous experimental data. The elastic constants satisfy the requirement for mechanical stability in the cubic structure of the Al3Sc compound. The optical property calculations show that a strong absorptive peak exists from 0-15eV and a relative small absorptive peak exists around 30eV. The form is caused by the optical transitions between high s, p, and d bands, and the latter results from the optical transitions from high s, p, and d bands to the low 2p band.","authors":[{"authorName":"M. Song ","id":"d9479b8c-d550-4e91-a286-7dea2a5d9a58","originalAuthorName":"M. Song "},{"authorName":"  D.H. Xiao","id":"ceae65c6-92bb-4975-84fd-92c5de922d26","originalAuthorName":"  D.H. Xiao"}],"categoryName":"|","doi":"","fpage":"425","id":"6b86e0f3-4260-4234-ae69-23dc9419fe64","issue":"6","journal":{"abbrevTitle":"JSXBYWB","coverImgSrc":"journal/img/cover/amse.jpg","id":"49","issnPpub":"1006-7191","publisherId":"JSXBYWB","title":"金属学报(英文版)"},"keywords":[{"id":"d02d479a-f6d1-4bd9-868f-4a31d95f9bbb","keyword":"intermetallic compound","originalKeyword":"intermetallic compound"},{"id":"6d36f563-495f-4d2a-8c69-2f8a63514046","keyword":"null","originalKeyword":"null"},{"id":"d3ffd781-0bb7-48f3-8975-30ed6ae90023","keyword":"null","originalKeyword":"null"},{"id":"2050c6bf-a114-4642-ae3c-1b8441e31cf3","keyword":"null","originalKeyword":"null"}],"language":"en","publisherId":"1006-7191_2007_6_5","title":"<span style=\"color:red\">Ab</span> <span style=\"color:red\">Initio</span> <span style=\"color:red\">Calculation</span> of the Elastic and Optical Properties of Al3Sc Compound","volume":"20","year":"2007"},{"abstractinfo":"The <span style=\"color:red\">ab</span> <span style=\"color:red\">initio</span> method based on density functional theory at the B3PW91 level has been applied to study the geometric, electronic, and magnetic properties of neutral and anionic Au(n)Pd (n = 1-9) clusters. The results show that the most stable geometric structures adopt a three-dimensional structure for neutral Au(7)Pd and Au(8)Pd clusters, but for anionic clusters, no three-dimensional lowest-energy structures were obtained. The relative stabilities of neutral and anionic Au(n)Pd clusters were analysed by means of the dependent relationships between the binding energies per atom, the dissociation energies, the second-order difference of energies, the HOMO-LUMO energy gaps and the cluster size n, and a local odd-even alternation phenomenon was found. Natural population analysis indicates the sequential transfer from the Pd atom to the Au(n) frame in Au(1,2,3,5)Pd and Au(2,3)Pd(-) clusters, and from the Au(n) frame to the Pd atom in other clusters. Much to our surprise, irrespective of whether it is the total magnetic moment or the local magnetic moment, the magnetic moment presents an odd-even alternation phenomenon as a function of the cluster size n. The magnetic effects are mainly localized on the various atoms (Au or Pd) for different cluster size n.","authors":[],"categoryName":"|","doi":"","fpage":"1485","id":"b7ba3ec8-4c71-4a2e-ba0e-638f7002cbfa","issue":"11","journal":{"abbrevTitle":"MP","id":"a4565a14-37c4-406a-8e4a-01424e51669b","issnPpub":"0026-8976","publisherId":"MP","title":"Molecular Physics"},"keywords":[{"id":"f54900f0-cb2c-4f97-935d-23fd4824817a","keyword":"neutral and anionic Au(n)Pd clusters;geometrical configuration;density;function method;generalized gradient approximation;photoelectron-spectroscopy;palladium clusters;gold nanoclusters;metal-clusters;exchange;nanoparticles;molecules;chemistry;au-n(-)","originalKeyword":"neutral and anionic Au(n)Pd clusters;geometrical configuration;density;function method;generalized gradient approximation;photoelectron-spectroscopy;palladium clusters;gold nanoclusters;metal-clusters;exchange;nanoparticles;molecules;chemistry;au-n(-)"}],"language":"en","publisherId":"0026-8976_2011_11_1","title":"<span style=\"color:red\">Ab</span> <span style=\"color:red\">initio</span> <span style=\"color:red\">calculation</span> of the geometric, electronic and magnetic properties of neutral and anionic Au(n)Pd (n=1-9) clusters","volume":"109","year":"2011"},{"abstractinfo":"<span style=\"color:red\">Ab</span> <span style=\"color:red\">initio</span> methods based on density functional theory at BP86 level were applied to the study of the geometrical structures, relative stabilities, and electronic properties of small bimetallic Be2Au (n) (n = 1-9) clusters. The optimized geometries reveal that the most stable isomers have 3D structures at n = 3, 5, 7, 8, and 9. Here, the relative stabilities were investigated in terms of the averaged atomic binding energies, fragmentation energies and second-order difference of energies. The results show that the planar Be2Au4 structure is the most stable structure for Be2Au (n) clusters. The HOMO-LUMO gap, vertical ionization potential, vertical electron affinity and chemical hardness exhibit a pronounced even-odd alternating phenomenon. In addition, charge transfer and natural electron configuration were analyzed and compared.","authors":[],"categoryName":"|","doi":"","fpage":"275","id":"ce0ea159-05bc-463f-9716-f27cb9277757","issue":"1","journal":{"abbrevTitle":"JOMM","id":"98b4ae5b-62aa-48fb-9b35-455715bd05f8","issnPpub":"1610-2940","publisherId":"JOMM","title":"Journal of Molecular Modeling"},"keywords":[{"id":"939cdab1-30be-4dd0-b9c6-264e003c0799","keyword":"Be-Au cluster;Geometric configuration;Density functional method;photoelectron-spectroscopy;exchange-energy;au;anions;ag;cu;approximation;potentials;transition;molecules","originalKeyword":"Be-Au cluster;Geometric configuration;Density functional method;photoelectron-spectroscopy;exchange-energy;au;anions;ag;cu;approximation;potentials;transition;molecules"}],"language":"en","publisherId":"1610-2940_2012_1_1","title":"<span style=\"color:red\">Ab</span> <span style=\"color:red\">initio</span> <span style=\"color:red\">calculation</span> of the geometries, stabilities, and electronic properties for the bimetallic Be2Au (n) (n=1-9) clusters: comparison with pure gold clusters","volume":"18","year":"2012"},{"abstractinfo":"用电化学方法测试了α、β、γ吡啶甲酸和邻、间、对氨基苯甲酸对20#钢在HCl溶液中的缓蚀效率.用从头算法RHF/6-31G优化了这些分子的几何构型，得到它们的前线轨道能级、原子净电荷等量子化学参数.发现氨基苯甲酸类化合物对Fe的缓蚀效率与氨基N原子和羧基上羰基氧原子的净电荷相关；吡啶甲酸类化合物的缓蚀效率与其分子的最高占据分子轨道能级和羧基上羰基氧原子的净电荷相关.","authors":[{"authorName":"欧阳礼","id":"d97c52fd-9e2a-45f5-baaf-9a23f99f848c","originalAuthorName":"欧阳礼"},{"authorName":"夏文斌","id":"6abcf88e-1fe6-47fd-9c81-04d622e8b7fa","originalAuthorName":"夏文斌"},{"authorName":"颜肖慈","id":"8bf23c16-6f23-4941-8545-5d7ade7eff6f","originalAuthorName":"颜肖慈"}],"categoryName":"|","doi":"","fpage":"228","id":"3f493ef5-4601-40a6-815e-4075837e0165","issue":"4","journal":{"abbrevTitle":"FSXB","coverImgSrc":"journal/img/cover/腐蚀学报封面.jpg","id":"24","issnPpub":"2667-2669","publisherId":"FSXB","title":"腐蚀学报（英文）"},"keywords":[{"id":"13a148b8-f422-4371-a3f4-7f457841c3dc","keyword":"氨基苯甲酸","originalKeyword":"氨基苯甲酸"},{"id":"18df75fc-e162-4ae0-80bf-7ea9ef08e70e","keyword":"amino benzoic","originalKeyword":"amino benzoic"},{"id":"3e995018-0397-4c80-a866-3aa537266b0b","keyword":"<span style=\"color:red\">ab</span> <span style=\"color:red\">initio</span> <span style=\"color:red\">calculation</span>","originalKeyword":"ab initio calculation"},{"id":"a692aa96-9666-4b2b-865a-546a284da4cf","keyword":"corrosion inhibition efficiency","originalKeyword":"corrosion inhibition efficiency"}],"language":"zh","publisherId":"1002-6495_2003_4_6","title":"氨基苯甲酸和吡啶甲酸缓蚀性能的从头算研究","volume":"15","year":"2003"},{"abstractinfo":"Based on the generalized gradient approximation, a full potential linearized augmented plane-wave <span style=\"color:red\">calculation</span> on galvinoxyl has been performed. In order to understand the mechanisms of magnetic interactions, the total energy, the density of states, and the spontaneous magnetic moment per molecule were calculated. The calculations reveal that galvinoxyl has a ferromagnetic ground state, and the spontaneous magnetic moment per molecule is 0.996 mu(B), which is in good agreement with the experiment. The magnetic moment of C2 and C2' are larger than that of the free radical O1, this is a notable result. (C) 2002 Elsevier Science B.V. All rights reserved.","authors":[],"categoryName":"|","doi":"","fpage":"41227","id":"d5caee91-38b0-4102-81db-fd0ba4a4e890","issue":"1","journal":{"abbrevTitle":"JOMAMM","id":"5d7a0764-3359-4184-bc25-ad22bbdaf30a","issnPpub":"0304-8853","publisherId":"JOMAMM","title":"Journal of Magnetism and Magnetic Materials"},"keywords":[{"id":"3c29781b-6bb6-4f00-929f-471efbb31ef9","keyword":"DFT;organic magnet;electronic band structure;ferromagnetic properties;intermolecular interactions","originalKeyword":"DFT;organic magnet;electronic band structure;ferromagnetic properties;intermolecular interactions"}],"language":"en","publisherId":"0304-8853_2003_1_2","title":"<span style=\"color:red\">Ab</span> <span style=\"color:red\">initio</span> studies of ferromagnetic properties of galvinoxyl","volume":"257","year":"2003"},{"abstractinfo":"<span style=\"color:red\">Ab</span> <span style=\"color:red\">initio</span> calculations with the self-consistent full-potential linearized augmented-plane-wave method (FLAPW), under generalized gradient approximation, have been carried out to describe the electronic and magnetic properties of 3d transition metal dimers. It predicted the antiferromagneticity of Cr2 and ferromagneticity of other species. The Mn2 dimer was shown to be ferromagnetic coupling with a local magnetic moment of 5&mu;B, retaining the value of its free atom state. The V2 and Ni2 exhibited low spin-polarization with local magnetic moment of only 1&mu;B per atom. On the other hand, Fe2 and Co2 were highly spin-polarized with local magnetic moments of 3 and 2&mu;B.","authors":[{"authorName":"J.H. Gu ","id":"87af862d-0d5d-4257-ac81-29886d800e4b","originalAuthorName":"J.H. Gu "},{"authorName":"  Z.L. Zhu","id":"f28e8d02-d248-42e8-a6de-0b9aba38dac3","originalAuthorName":"  Z.L. Zhu"},{"authorName":"null","id":"a46368ec-7c0c-49e7-905b-b4ecff600a78","originalAuthorName":"null"},{"authorName":"null","id":"02312a94-1293-43d5-b3bf-6533eac6aaf6","originalAuthorName":"null"},{"authorName":"null","id":"f887a4de-74fa-4428-8502-41287d859e16","originalAuthorName":"null"},{"authorName":"null","id":"6ff7c480-be96-4ca4-aa86-ada773f3e874","originalAuthorName":"null"}],"categoryName":"|","doi":"","fpage":"341","id":"8d75ed9a-7e9a-4c23-83da-8c2ac6dc0141","issue":"5","journal":{"abbrevTitle":"JSXBYWB","coverImgSrc":"journal/img/cover/amse.jpg","id":"49","issnPpub":"1006-7191","publisherId":"JSXBYWB","title":"金属学报(英文版)"},"keywords":[{"id":"377805f6-6aa2-447f-bbb5-8a66a0128fa1","keyword":"magnetism","originalKeyword":"magnetism"},{"id":"02a2fd87-486c-427a-a6ff-744148ea6e97","keyword":"null","originalKeyword":"null"},{"id":"851d8eac-7fa0-4129-9a67-9eaf69c1d5de","keyword":"null","originalKeyword":"null"}],"language":"en","publisherId":"1006-7191_2007_5_9","title":"<span style=\"color:red\">Ab</span> <span style=\"color:red\">initio</span> Studies on Magnetism of 3d Transition Metal Dimers","volume":"20","year":"2007"},{"abstractinfo":"We performed <span style=\"color:red\">ab</span> <span style=\"color:red\">initio</span> calculations for monovacancy formation and migration in Ti2AlC. Carbon and aluminum vacancies have almost equally low formation energies, respectively, at (Ti- and Al-rich) and (Ti- and C-rich) growth conditions, wherein both defects exhibit a high equilibrium concentration and structural tolerance to large off-stoichiometry in Ti2AlC. In contrast, V-Ti has the highest formation energy at all possible conditions. The intrinsic migration energies of various vacancies are determined to be in the sequence E-m(V-Al) < E-m(V-Ti) < E-m(V-C). (c) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.","authors":[],"categoryName":"|","doi":"","fpage":"854","id":"cac5c8bb-81bf-4fd4-a61c-ef7500d75edf","issue":"8","journal":{"abbrevTitle":"SM","id":"37a994ff-74c6-4c39-a38b-4d9dcf2c8354","issnPpub":"1359-6462","publisherId":"SM","title":"Scripta Materialia"},"keywords":[{"id":"cbf2a618-f53c-438f-8fb9-e864ccf4240f","keyword":"vacancy;first principles;diffusion;ceramic;chemical potential;microstructural characterization;defects;1st-principles;energetics;solids;gaas","originalKeyword":"vacancy;first principles;diffusion;ceramic;chemical potential;microstructural characterization;defects;1st-principles;energetics;solids;gaas"}],"language":"en","publisherId":"1359-6462_2008_8_2","title":"<span style=\"color:red\">Ab</span> <span style=\"color:red\">initio</span> modeling of the formation and migration of monovacancies in Ti2AlC","volume":"59","year":"2008"}],"totalpage":131,"totalrecord":1304}