![]() Wiley & sons (2005)īulk SrTiO3: a perovskite oxide that at high temperatures crystallizes in the simple cubic structure The theoretical lattice constant of SrTiO3 for this first example Simple cubic lattice + a basis of five atoms Sampling in k in the first Brillouin zone to achieve self-consistency Go to the directory where the exercise on the structure of Si is stored Inspect the input file, SrTiO3.fdf More information at the Siesta web page and follow the link Documentations, Manual Cubic SrTiO3 structure: Kittel, Introduction to Solid State Physics, Eighth Edition, J. Can be extrapolated at T =0 Definition of some fundamental quantitiesĪnd can be measured with great accuracy and extrapolated at T = 0 Ch. Information required to run a first-principles simulation Number and species of the atoms in the unit cell, Lattice vectors and lattice constants Position of all the atoms After the Born Oppenhaimer approx., are assumed to be fixed, no thermal vibrations (T = 0) T = 0 S = 0 N The most convenient thermodynamic potential in first-principles theoretical analysis is the total energy at T= 0 It is straightforward to carry out electronic structure calculations at fixedįirst test: determine theoretical predictions for and for the known zero-pressure crystal structure Energy Pressure Bulk modulus Why and : - Can be measured with great accuracy. ![]() E N D - Presentation TranscriptĬomputing lattice constant, bulk modulus and equilibrium energies of bulk cubic SrTiO3 Bulk SrTiO3 Cubic structure ![]()
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |