Add to ORKGTransition metal oxides constitute a large class of materials with variety of very interesting properties and important technological utility. A subset with perovskite structure has been the subject matter of the current theoretical investigation with an emphasis on their electronic and structural behavior. An analytical and a computational method are used to calculate physical entities like lattice parameters, bulk moduli, band structures, density of electronic states and charge density distributions for various topologies. Results are discussed and compared with the available experimental findings.Ph.D. - Doctoral Progra
Based on the tight-binding method, electronic bands of the mixed perovskite oxides are calculated in...
ab-initio Hartree Fock (HF), density functional theory (DFT) and hybrid potentials were employed to ...
Electronic structure theory enables fundamental understanding of material properties. Using first-pr...
Transition metal oxides constitute a large class of materials with variety of very interesting prope...
This is the first text devoted to a comprehensive theory of the solid-state properties of the perovs...
Perovskite transition metal oxide materials have attracted a great deal of interest due to the vario...
Transition metal oxides form a large class of compounds that exhibit a very rich and diverse physics...
Computed materials data using density functional theory calculations. These calculations determine t...
We examined the electronic structure in LaMO₃ perovskite oxides (M = Cr, Mn, Fe, Co, Ni) by combinin...
The article presents the results of quantum-mechanical computer simulation. The purpose of studying ...
Neste trabalho, aplicamos cálculos mecânicos-quânticos em sistemas periódicos utilizando a Teoria Fu...
Perovskite, specifically MAPbI3, has exploded onto the electronic material forefront, with applicati...
We examined the electronic structure in LaMO<sub>3</sub> perovskite oxides (M = Cr, Mn, Fe, Co, Ni) ...
This dissertation presents the results of theoretical investigations of the electron distribution in...
The confluence of state-of-the-art electronic-structure computations and modern synthetic materials ...
Based on the tight-binding method, electronic bands of the mixed perovskite oxides are calculated in...
ab-initio Hartree Fock (HF), density functional theory (DFT) and hybrid potentials were employed to ...
Electronic structure theory enables fundamental understanding of material properties. Using first-pr...
Transition metal oxides constitute a large class of materials with variety of very interesting prope...
This is the first text devoted to a comprehensive theory of the solid-state properties of the perovs...
Perovskite transition metal oxide materials have attracted a great deal of interest due to the vario...
Transition metal oxides form a large class of compounds that exhibit a very rich and diverse physics...
Computed materials data using density functional theory calculations. These calculations determine t...
We examined the electronic structure in LaMO₃ perovskite oxides (M = Cr, Mn, Fe, Co, Ni) by combinin...
The article presents the results of quantum-mechanical computer simulation. The purpose of studying ...
Neste trabalho, aplicamos cálculos mecânicos-quânticos em sistemas periódicos utilizando a Teoria Fu...
Perovskite, specifically MAPbI3, has exploded onto the electronic material forefront, with applicati...
We examined the electronic structure in LaMO<sub>3</sub> perovskite oxides (M = Cr, Mn, Fe, Co, Ni) ...
This dissertation presents the results of theoretical investigations of the electron distribution in...
The confluence of state-of-the-art electronic-structure computations and modern synthetic materials ...
Based on the tight-binding method, electronic bands of the mixed perovskite oxides are calculated in...
ab-initio Hartree Fock (HF), density functional theory (DFT) and hybrid potentials were employed to ...
Electronic structure theory enables fundamental understanding of material properties. Using first-pr...