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Journal of Physics: Condensed Matter, ISSN 0953-8984, 06/2011, Volume 23, Issue 25, p. 255402
...Home Search Collections Journals About Contact us My IOPscience A dipole polarizable potential for reduced and doped CeO2 obtained from first principles... 
Physics, Condensed Matter | Physical Sciences | Physics | Science & Technology | electronic-structure | Fysik | 1st-principles | electrical-conductivity | oxide fuel-cells | cerium dioxide | thermal-expansion | ionic-conductivity | low-index surfaces | molecular-dynamics simulation | lattice-parameter
Journal Article
Science and technology of advanced materials, ISSN 1468-6996, 12/2017, Volume 18, Issue 1, pp. 246 - 252
We identify ground-state collinear spin ordering in various antiferromagnetic transition metal oxides by constructing the Ising model from first-principles results and applying a genetic algorithm... 
genetic algorithm | 401 1st principle calculations | 60 New topics/Others | Ising model | first-principles calculations | Antiferromagnetic spin ordering | Materials Science | Technology | Materials Science, Multidisciplinary | Science & Technology | Metal oxides | Manganese dioxide | Antiferromagnetism | First principles | Transition metal oxides | Genetic algorithms
Journal Article
Physical review. B, Condensed matter, ISSN 0163-1829, 01/2002, Volume 65, Issue 4, pp. 454021 - 454028
We describe a first-principles atomistic approach to calculate the electronic and atomic dynamics of nanoscale conductors under steady-state current flow... 
Physical Sciences | Materials Science | Technology | Materials Science, Multidisciplinary | Physics, Condensed Matter | Physics | Science & Technology | Physics, Applied
Journal Article
Science and technology of advanced materials, ISSN 1468-6996, 12/2019, Volume 20, Issue 1, pp. 144 - 159
Journal Article
Science and technology of advanced materials, ISSN 1468-6996, 01/2019, Volume 20, Issue 1, pp. 144 - 159
We systematically investigated trilanthanide gallates (Ln GaO ) with the space group 2 as oxygen-ion conductors using first-principles calculations. Six Ln GaO (Ln... 
401 1st principle calculations | 50 Energy Materials | first-principles material design | GaO | 107 Glass and ceramic materials | 404 Materials informatics / Genomics | 207 Fuel cells / Batteries / Super capacitors | Oxygen-ion conductor | lanthanide gallate
Journal Article
Journal of applied physics, ISSN 0021-8979, 2013, Volume 114, Issue 12, p. 124501
We report a quasichemical model for point defect equilibrium in Cu2ZnSnS4 (CZTS). An ab initio calculation was used to estimate the changes in the phonon... 
Physical Sciences | Physics | Science & Technology | Physics, Applied | Condensed Matter | Materials Science
Journal Article
Physical review. B, Condensed matter and materials physics, ISSN 1550-235X, 08/2010, Volume 82, Issue 8
We propose a second version of the van der Waals density functional of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal... 
Physical Sciences | Materials Science | Technology | Materials Science, Multidisciplinary | Physics, Condensed Matter | Physics | Science & Technology | Physics, Applied | Physics - Materials Science | thomas-fermi model | Fysik | energies | approximation | 1st-principles
Journal Article