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  • Search: subject:"Density functional theory"
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gradient and other corrections 32 local density approximation 32 71.15.Mb Density functional theory 31 Density functional theory 11 71.20.Nr Semiconductor compounds 5 62.20.Dc Elasticity 4 density functional theory 4 elastic constants 4 71.15.Nc Total energy and cohesive energy calculations 3 71.20.-b Electron density of states and band structure of crystalline solids 3 74.62.Fj Pressure effects 3 31.15.Ew Density-functional theory 2 61.72.Ji Point defects (vacancies 2 62.20.de Elastic moduli 2 71.15.-m Methods of electronic structure calculations 2 71.15.Dx Computational methodology (Brillouin zone sampling 2 71.20.Lp Intermetallic compounds 2 71.27.+a Strongly correlated electron systems 2 74.25.Jb Electronic structure 2 74.72.Bk Y-based cuprates 2 78.20.Ci Optical constants 2 Mo 2 Mode coupling theory 2 band structure 2 etc.) 2 heavy fermions 2 iterative diagonalization 2 pseudopotential construction) 2 work function 2 31.15.Ar Ab-initio calculations 1 31.15.E- Density-functional theory 1 31.15.xv Molecular dynamics and other numerical methods 1 33.20.Fb Raman and Rayleigh spectra (including optical scattering) 1 33.25.+k Nuclear resonance and relaxation 1 4-ethylbenzenethiol 1 4-methylbenzenethiol 1 61.46.+w 1 61.46.-w Structure of nanoscale materials 1 61.50.Ah Theory of crystal structure 1 61.50.Ks Crystallographic aspects of phase transformations 1
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Undetermined 60
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Article 60
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Undetermined 59 English 1
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Bouhemadou, A. 3 Khenata, R. 3 Ahmad, A. 2 Alsaad, A. 2 Bouarissa, N. 2 Haddadi, K. 2 NIE, J. L. 2 XIAO, H. Y. 2 ZHOU, Y. G. 2 ZU, X. T. 2 Zhou, Ling 2 Abedinpour, S. H. 1 Akbarzadeh, H. 1 Akhavan, M. 1 Al-Douri, Y. 1 Arıkan, N. 1 Azevedo, S. 1 BORSTEL, G. 1 Baaziz, H. 1 Barbarella, G. 1 Bellucci, S. 1 Berthier, C. 1 Biberacher, W. 1 Bischoff, F. A. 1 Bolesta, I. 1 Bouachrine, Mohammed 1 Büttner, J. M. 1 CORTIE, M. B. 1 Castilho, C. M.C. de 1 Charifi, Z. 1 Chaudhari, Ajay 1 Chegaar, M. 1 Chen, Ying 1 Chtita, Samir 1 Cingolani, R. 1 Das, Shankar P. 1 Della Sala, F. 1 Ding, Y. Q. 1 Dorado, B. 1 Du, Y. A. 1
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The European Physical Journal B - Condensed Matter and Complex Systems 36 Physica A: Statistical Mechanics and its Applications 11 Surface Review and Letters (SRL) 10 Energy 2 International Journal of Quantitative Structure-Property Relationships (IJQSPR) 1
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RePEc 59 Other ZBW resources 1
Showing 31 - 40 of 60
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First principles calculations of structural, electronic and optical properties of various phases of CaS
Shaukat, A.; Saeed, Y.; Ikram, N.; Akbarzadeh, H. - In: The European Physical Journal B - Condensed Matter and … 62 (2008) 4, pp. 439-446
First principles calculations have been performed within the framework of density functional theory to investigate the …
Persistent link: https://www.econbiz.de/10009282786
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DISSOCIATION OF PH3 AND AsH3 ON Ge(100)(2x1) SURFACE
KATIRCIOĞLU, ŞENAY - In: Surface Review and Letters (SRL) 14 (2007) 03, pp. 507-515
by relative total energy calculations based on Density Functional Theory. It has been found that the thermodynamically …
Persistent link: https://www.econbiz.de/10004971827
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Density-functional calculation of the quadrupole splitting in the <Superscript>23</Superscript>Na NMR spectrum of the ferric wheel Na@Fe<Subscript>6</Subscript>(tea)<Subscript>6</Subscript> <Superscript>+</Superscript> for various broken-symmetry states of the Heisenberg spin model
Bischoff, F. A.; Hübner, O.; Klopper, W.; Schnelzer, L.; … - In: The European Physical Journal B - Condensed Matter and … 55 (2007) 3, pp. 229-235
via an evaluation of the electric-field gradient (EFG) at the Na nucleus in the framework of density-functional theory …
Persistent link: https://www.econbiz.de/10009280098
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Density-functional theory of inhomogeneous electron systems in thin quantum wires
Abedinpour, S. H.; Polini, M.; Xianlong, G.; Tosi, M. P. - In: The European Physical Journal B - Condensed Matter and … 56 (2007) 2, pp. 127-134
Motivated by current interest in strongly correlated quasi-one-dimensional (1D) Luttinger liquids subject to axial confinement, we present a novel density-functional study of few-electron systems confined by power-low external potentials inside a short portion of a thin quantum wire. The theory...
Persistent link: https://www.econbiz.de/10009280530
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Structural properties of zinc-blende Ga<Subscript>x</Subscript>In<Subscript>1-x</Subscript>N: ab initio calculations
Saib, S.; Bouarissa, N.; Rodríguez-Hernández, P.; … - In: The European Physical Journal B - Condensed Matter and … 60 (2007) 4, pp. 435-438
-principles calculations in the framework of the density-functional-theory within the local density approximation under the virtual crystal …
Persistent link: https://www.econbiz.de/10009280622
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Elastic and brittle properties of the B2-MgRE (RE=Sc, Y, Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er) intermetallics
Wu, Y.; Hu, W. - In: The European Physical Journal B - Condensed Matter and … 60 (2007) 1, pp. 75-81
The brittle and elastic properties of the B2-MgRE (RE=Sc, Y, Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er) intermetallics have been investigated using first-principles density functional calculations. The calculated equilibrium lattice constants and enthalpies of formation are in overall agreement with the...
Persistent link: https://www.econbiz.de/10009280664
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First principles study of the electronic structures of erbium silicides with non-frozen 4f treatment
Ma, C. L.; Picozzi, S.; Wang, X.; Yang, Z. Q. - In: The European Physical Journal B - Condensed Matter and … 59 (2007) 3, pp. 297-303
density functional theory. Contrary to previous theoretical studies on these compounds, Er 4f electrons are treated as valence …
Persistent link: https://www.econbiz.de/10009280827
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Ab-initio simulation of elastic constants for some ceramic materials
Iuga, M.; Steinle-Neumann, G.; Meinhardt, J. - In: The European Physical Journal B - Condensed Matter and … 58 (2007) 2, pp. 127-133
<Subscript>2</Subscript>, and monoclinic ZrO<Subscript>2</Subscript>) have been investigated via density functional theory. Energy …
Persistent link: https://www.econbiz.de/10009281184
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Ab initio study of structural, electronic and dynamical properties of MgAuSn
Ugur, G.; Arıkan, N. - In: The European Physical Journal B - Condensed Matter and … 58 (2007) 3, pp. 319-322
-binding. A linear-response approach to density-functional theory is used to calculate the phonon spectrum and density of states … functional theory within the local density approximation. The calculated lattice constant for MgAuSn is found to be in good …The structural and electronic properties of MgAuSn in the cubic AlLiSi structure have been studied, using density …
Persistent link: https://www.econbiz.de/10009281231
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Structural parameters and pressure coefficients for CdS<Subscript>x</Subscript>Te<Subscript>1-x</Subscript>: FP-LAPW calculations
Zerroug, S.; Sahraoui, F. Ali; Bouarissa, N. - In: The European Physical Journal B - Condensed Matter and … 57 (2007) 1, pp. 9-14
wave (FP-LAPW) method within the density functional theory (DFT) in the local density approximation (LDA), and two …
Persistent link: https://www.econbiz.de/10009281297
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