Electronic structure of KTi(SO4)(2)center dot H2O: An S=1/2 frustrated chain antiferromagnet
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This Thesis is mainly devoted to the exploration of the structural disorder and magnetic order in two-dimensional crystals by means of first-principles methodologies.Firstly, we present a comparative study of defect formation in the semiconducting 2H and ...
Using density-functional theory (DFT) band-structure calculations, we study the crystal structure, lattice dynamics, and magnetic interactions in the Shastry-Sutherland magnet SrCu2(BO3)(2) under pressure, concentrating on experimentally relevant pressures ...
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...
The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...
The continuous reduction of the structural size in nanotechnology slowed down over the last decade, approaching the natural limit of single atoms as building blocks of matter. Therefore, intensive research is directed toward exploring new frontiers, in par ...
We studied the changes in the optical properties of the RVO3 series (R = Sr, Ca, La, Y) using band structure calculations. These oxides present a transition from a non-magnetic metallic phase in SrVO3-CaVO3, to an antiferromagnetic insulator state in LaVO3 ...
Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...
We report magnetic properties of a 3d(9) (Cu2+) magnetic insulator Cu2OSO4 measured on both powder and single crystal. The magnetic atoms of this compound form layers whose geometry can be described either as a system of chains coupled through dimers or as ...
We report on the coexistence of magnetic order and disorder in the atomically disordered double perovskites Ca2FeRuO6 and CaSrFeRuO6. Powder x-ray and neutron diffraction were used to investigate the crystal structure and magnetic ordering of these oxides. ...