Magnetic and Electronic Properties of Complex Oxides from First-Principles

• The theoretical treatment of complex oxide structures requires a combination of efficient methods to calculate structural, electronic, and magnetic properties, due to special challenges such as strong correlations and disorder. In terms of a multicode approach, this study combines various complementary first-principles methods based on density functional theory to exploit their specific strengths. Pseudopotential methods, known for giving reliable forces and total energies, are used for structural optimization. The optimized structure serves as input for the Green's function and linear muffin-tin orbital methods. Those methods are powerful for the calculation of magnetic ground states and spectroscopic properties. Within the multicode approach, disorder is investigated by means of the coherent potential approximation within a Green's function method or by construction of special quasirandom structures in the framework of the pseudopotential methods. Magnetic ground states and phase transitions are studied using an effective Heisenberg model treated in terms of a Monte Carlo method, where the magnetic exchange parameters are calculated from first-principles. The performance of the multicode approach is demonstrated with different examples, including defect formation, strained films, and surface properties. 

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

complex oxides

density functional theory

electronic structure

magnetism

Calculations

Electronic properties

Ground state

Monte Carlo methods

Structural optimization

Structural properties

Coherent potential approximation

Effective Heisenberg model

First principles method

Linear muffin-tin orbital method

Magnetic and electronic properties

Special quasi-random structures

Theoretical treatments

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