Abstract:Crystal structure prediction has been performed via the global exploration of the energy landscape of lanthanum oxyiodide (LaOI), using simulated annealing and involving over one million local optimizations. Afterwards, the most promising structure candidates among the minima found were subjected to local optimizations on ab initio level. Density functional theory (DFT) calculations were performed, using the GGA‐PBE functional, together with the hybrid HSE06 exchange‐correlation functional. Seven most relevant… Show more
“…The main difference is in the way the polyhedra are connected. They appear as polytypes, similar to what we found in our previous studies [69][70][71]. The separation of layers where oxygen dominates from the layers with mostly nitrogen anions is pronounced.…”
Oxynitrides of cerium are expected to have many useful properties but have not been synthesized so far. We identified possible modifications of a not-yet-synthesized Ce3O3N compound, combining global search (GS) and data mining (DM) methods. Employing empirical potentials, structure candidates were obtained via global optimization on the energy landscape of Ce3O3N for different pressure values. Furthermore, additional feasible structure candidates were found using data mining of the ICSD database. The most promising structure candidates obtained were locally optimized at the ab initio level, and their E(V) curves were computed. The structure lowest in total energy, Ce3O3N-DM1, was found via local optimization starting from a data mining candidate and should be thermodynamically metastable up to high pressures.
“…The main difference is in the way the polyhedra are connected. They appear as polytypes, similar to what we found in our previous studies [69][70][71]. The separation of layers where oxygen dominates from the layers with mostly nitrogen anions is pronounced.…”
Oxynitrides of cerium are expected to have many useful properties but have not been synthesized so far. We identified possible modifications of a not-yet-synthesized Ce3O3N compound, combining global search (GS) and data mining (DM) methods. Employing empirical potentials, structure candidates were obtained via global optimization on the energy landscape of Ce3O3N for different pressure values. Furthermore, additional feasible structure candidates were found using data mining of the ICSD database. The most promising structure candidates obtained were locally optimized at the ab initio level, and their E(V) curves were computed. The structure lowest in total energy, Ce3O3N-DM1, was found via local optimization starting from a data mining candidate and should be thermodynamically metastable up to high pressures.
“…It appears that AgAu 4 modification enforces growth in the long lattice vector direction (it is the b-axis in the unit cell setting shown), which might indicate polytypism, as was found in other compounds. 74,75 It is noteworthy that the AgAu 4 type modification concurs with the experimental findings for the orthorhombic Ti 4 Nb structure. 38,76 As discussed below, the obtained mechanical properties are found to be different between AgAu 4 and SrSn 4 , where the former is stabilized with reduced Young's modulus, one of the property functions that is desirable for biomedical applications.…”
Section: Crystal Structures In the Ti-45nb Systemsupporting
The mechanical properties and structure-property relationship of the Ti-45Nb (mass%) alloy with potential application in biomedicine was investigated using a multidisciplinary approach. Since biomechanical compatibility of the metallic implant materials...
“…The main principles and methods of the crystal structure prediction and identification of structure candidates, especially including rare earth elements, have been given in detail elsewhere, [32][33][34][35] as well as the details about previous successful applications of these methods on perovskites. [36][37][38] In order to generate new structure candidates of Ho-doped BiFeO 3 perovskites we have used the Structure Prediction Diagnostic Software (SPuDS).…”
Section: Structure Prediction and Bond Valence Calculationsmentioning
Bismuth ferrite (BFO, BiFeO3), exhibiting both ferromagnetic and ferroelectric properties at room temperature, is one of the most researched multiferroic materials with a growing number of technological applications. In the...
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