Search
Now showing items 11-20 of 21
Thermodynamic stability of stoichiometric BiFeO3 : hybrid DFT study
(Royal Society of Chemistry, 2017)
BiFeO3 perovskite attracts great attention due to its multiferroic properties and potential use as a parent material for Bi1-xSrxFeO3-δ and Bi1-xSrxFe1-yCoyO3-δ solid solutions in intermediate temperature cathodes of oxide ...
First principles calculations on CeO2 doped with Tb3+ ions
(Elsevier B.V., 2019)
The atomic and electronic structure of CeO2 doped with Tb has been calculated from first principles with inclusion of strong correlation effects on the basis of Hubbard model (DFT + U). The two values of Hubbard U-parameter ...
First-principles calculations of oxygen interstitials in corundum: A site symmetry approach
(Royal Society of Chemistry, 2017)
Using site symmetry analysis, four possible positions of interstitial oxygen atoms in the α-Al2O3 hexagonal structure have been identified and studied. First principles hybrid functional calculations of the relevant atomic ...
Ab initio simulations on charged interstitial oxygen migration in corundum
(Elsevier B.V., 2018)
We have calculated possible migration trajectories for single-charged interstitial Oi− anion using large-scale hybrid density functional theory within linear combination of atomic orbitals approach to defective α-Al2O3 ...
First-principles calculations of iodine-related point defects in CsPbI3
(Royal Society of Chemistry, 2019)
We present here first principles hybrid functional calculations of the atomic and electronic structure of several iodine-related point defects in CsPbI3, a material relevant for photovoltaic applications. We show that the ...
Kinetics of dimer F2 type center annealing in MgF2 crystals
(Elsevier B.V., 2018)
In this paper, we analyzed experimental annealing kinetics of the primary electronic F centers and dimer F2 centers observed in MgF2 at higher radiation doses and temperatures. The developed phenomenological theory takes ...
Nitrogen interstitial defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties
(Elsevier B.V., 2019)
The vibrational features of eight interstitial nitrogen related defects in silicon have been investigated at the first principles quantum mechanical level by using a periodic supercell approach, a hybrid functionals, an ...
Interface-induced enhancement of piezoelectricity in the (SrTiO 3 ) m /(BaTiO 3 ) M−m superlattice for energy harvesting applications
(Royal Society of Chemistry, 2019)
We present the results of a detailed first principles study of the piezoelectric properties of the (SrTiO3)m/(BaTiO3)M−m heterostructure using the 3D STOm/BTOM−m superlattice model. The atomic basis set, hybrid functionals ...
Ab initio simulation of (Ba,Sr)TiO3 and (Ba,Ca)TiO3 perovskite solid solutions
(Elsevier B.V., 2019)
The results of ab initio (first-principles) computations of structural, elastic and piezoelectric properties of Ba(1−x)SrxTiO3 (BSTO) and Ba(1−x)CaxTiO3 (BCTO) perovskite solid solutions are presented, discussed and compared. ...
Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice
(Wiley-VCH GmbH, 2018)
Small yttrium and oxygen complexes in the body‐centred cubic (bcc) iron matrix are modeled by performing density functional theory (DFT) calculations. The interaction between Y and O in isolated molecule, rock‐salt crystal ...