High-Throughput Screening of Magnetic Antiperovskites

Abstract

Like perovskite materials, antiperovskites display many intriguing physical properties. In this work, we carried out high-throughput density functional theory calculations to evaluate the stability of magnetic antiperovskite compounds. We screened 630 cubic antiperovskites M3XZ (M = Cr, Mn, Fe, Co, and Ni; Z = C, N; and X is one of the elements from Li to Bi except noble gases and 4f rare-earth metals) in order to validate the experimentally known phases and to predict novel systems. Thermodynamical, mechanical, and dynamical stabilities are considered, which are obtained by evaluating the formation energy with convex hull, elastic constants, and phonon dispersion, respectively. Eleven antiperovskites so far not reported in the ICSD database fulfill all the already-mentioned stability criteria, suggesting that their synthesis as bulk phases is likely. A softening of the already-mentioned stability criteria results in more than 50 potentially new materials, where synthesis as thin film or in related structures may be possible. The chemical trends in the stability are analyzed on the basis of the crystal orbital Hamilton population.

Electronic structure, thermomechanical and phonon properties of inverse perovskite oxide (Na3OCl): An ab initio study

“…8 More recently, novel cubic APVs of M 3 XZ (M = Cr, Mn, Fe, Co, and Ni; Z = C, N; and X is one of the elements from Li to Bi) kind were screened to validate their stability and possible synthesis. 9 The unique physical properties of such type of materials include nearly zero temperature resistance coefficient, 10 high ionic conductivities, 11 negative thermal expansion, 12 which label them as promising materials for technological applications. Specifically, among alkali-based metal oxyhalides (Li 3 OCl, Na 3 OCl, Li 3 OBr, and Na 3 OBr) have established the superionic conductivity.…”

Designing of magnetic MAB phases for energy applications

“…Critical tolerance with comparable values for the convex hull has also been adopted in other HTP studies. 43,46,64 Certainly there are other competing phases and even novel crystal structures beyond those considered in this work, which will be saved for future investigation aer experimental validations.…”

“…This is consistent with our previous studies on the antiperovskite compounds. 46 For the orthorhombic MAB phases, there are nine independent elastic constants C 11 , C 22 , C 33 , C 44 , C 55 , C 66 , C 12 , C 13 , and C 23 . For the tetragonal non-MAB phases, there are six independent elastic constants C 11 , C 33 , C 44 , C 66 , C 12 , and C 13 .…”

“…The DFT calculations are performed using an in-house developed HTP environment 42,43 to determine the thermodynamical stability for the above mentioned six MAB and three non-MAB phases, as demonstrated in recent studies. [44][45][46] It is noted that the non-MAB phases are regarded as competitive phases for the MAB phase to obtain the reliable convex hull, which is also applied in designing MAX phases by considering antiperovskites as a competitive phase. 45 Thermodynamical stability is evaluated by considering the formation energy (E f ) and the distance to the convex hull with respect to all the relevant competing phases available in the OQMD database.…”

Metal‐Rich Ternary Perovskite Nitrides

“…Apparently, compounds with Zn and Mg form in addition to the cubic ferromagnet Co 3 CdN and its solid solution with Ni 3 CdN ,. [158a] Recently, cubic Co 3 SnN was synthesized after prediction of its stability via a high‐throughput screening by DFT methods , . Cubic Co 3 InN and Co 3 GeN show spin‐glass behavior, probably as a result of minor disorder or – more likely – main‐group metal vacancies , , .…”