[PDF][PDF] Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features

D Zagorac, H Müller, S Ruehl, J Zagorac… - Journal of applied …, 2019 - journals.iucr.org
The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully
evaluated and published crystal structure data, mostly obtained from experimental results …

BiFeO3 perovskites: A multidisciplinary approach to multiferroics

M Čebela, D Zagorac, K Batalović, J Radaković… - Ceramics …, 2017 - Elsevier
Bismuth ferrite (BiFeO 3) is one of the most studied multiferroic system with a large number
of published articles. This is mainly because BiFeO 3 material possesses both ferromagnetic …

Enhancement of weak ferromagnetism, exotic structure prediction and diverse electronic properties in holmium substituted multiferroic bismuth ferrite

M Čebela, D Zagorac, I Popov, F Torić… - Physical Chemistry …, 2023 - pubs.rsc.org
Bismuth ferrite (BFO, BiFeO3), exhibiting both ferromagnetic and ferroelectric properties at
room temperature, is one of the most researched multiferroic materials with a growing …

New phase transition in CsPbBr3

D Malyshkin, V Sereda, I Ivanov, M Mazurin… - Materials Letters, 2020 - Elsevier
Using a combination of in situ high-temperature X-ray diffraction and differential scanning
calorimetry methods, the phase behavior of cesium lead bromide CsPbBr 3 was investigated …

ZnO/ZnS (hetero) structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds

D Zagorac, J Zagorac, JC Schön… - … Section B: Structural …, 2018 - journals.iucr.org
The range of feasible ZnO/ZnS polytypes has been explored, predicting alternative structural
arrangements compared with previously suggested or observed structural forms of ZnO/ZnS …

Microstructural study of Ti45Nb alloy before and after HPT processing using experimental and ab initio data mining approach

I Cvijović-Alagić, M Rakin, S Laketić… - Materials Characterization, 2020 - Elsevier
Potential application of the Tisingle bond 45Nb (mass%) alloy in biomedicine as a hard-
tissue replacement material puts the improvement of the alloy mechanical and biological …

Barium sulfide under pressure: Discovery of metastable polymorphs and investigation of electronic properties on ab initio level

D Zagorac, K Doll, J Zagorac, D Jordanov… - Inorganic …, 2017 - ACS Publications
Barium sulfide (BaS) is an important precursor to other barium compounds with applications
from ceramics and flame retardants to luminous paints and additives, and recent research …

Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi‐methodological approach

D Zagorac, J Zagorac, M Fonović… - Zeitschrift für …, 2022 - Wiley Online Library
Scandium oxychloride (ScOCl) has recently become of interest as an advanced material
with possible applications in solid oxide fuel cells, photocatalysis, and electronic devices, as …

Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures

J Zagorac, D Zagorac, D Jovanović, J Luković… - Journal of Physics and …, 2018 - Elsevier
Ab initio calculations using hybrid B3LYP functional were performed in order to investigate
structural, electronic and mechanical properties of aluminum nitride as function of pressure …

Structure prediction, high pressure effect and properties investigation of superhard B6O

J Zagorac, D Jovanović, T Volkov-Husović… - … and Simulation in …, 2020 - iopscience.iop.org
Ab initio data mining approach has been used in order to investigate B 6 O system and
discover new possible modifications, besides experimentally known R-3m (α-B 6 O) …