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SM ISO690:2012 LEONOV, I.. Calculation of total energies and forces in correlated electron materials. In: Materials Science and Condensed Matter Physics, Ed. 7, 16-19 septembrie 2014, Chișinău. Chișinău, Republica Moldova: Institutul de Fizică Aplicată, 2014, Editia 7, p. 81. |
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Materials Science and Condensed Matter Physics Editia 7, 2014 |
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Conferința "Materials Science and Condensed Matter Physics" 7, Chișinău, Moldova, 16-19 septembrie 2014 | ||||||
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Pag. 81-81 | ||||||
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We present an application of a novel ab initio approach to calculate the total energy and forces of materials with conelated electrons. It combines electrnnic stmcture and dynamical mean-field theo1y and is implemented in te1ms of plane-wave pseudopotentials. We employ this approach to compute the equilibrium c1ystal structure and phase stability of several conelated electr·on materials. In paiiicular, we calculate the electr·onic and structural prope1iies of paramagnetic iron at the a-y (bee-fee) phase transition as a function of temperature [1]. We find that at ambient pressure the bee-fee structural phase tr·ansition occurs at ~ 1.3 Tc, i.e. well above the calculated Curie temperature, in agreement with experiment. Our results for the equilibrium c1ystal structure, phase stability, and lattice dynamics are in good quantitative agreement with experimental data. We find that electr·onic conelations are impo1iant to explain the lattice stability of iron at the bee-fee phase tr·ansition. We also present our recent results obtained by the LDA+DMFT approach implemented with the lineai· response fo1malism regarding atomic displacements [2]. Our preliminaiy results akeady show an overall good agreement between the total energy and force computations of the equilibrium atomic positions for elemental hydrogen, SrVO3, and KCuF3. The approach presented here allows one to study the stmctural properties of materials with str·ongly conelated electr·ons such as lattice instabilities obse1ved at conelation induced metal-insulator phase transitions from first principles. |
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