Related papers: The stability and topological behaviors in lanthan…
Antiferromagnetic antiperovskites, where magnetically active 3$d$ metal cations are placed in the octahedral corners of a perovskite structure, are in the spotlight due to their intertwined magnetic structure and topological properties.…
The few reported members of the antiperovskite structure class $Ae_3Pn_APn_B$ of alkaline earth ($Ae$ = Ca,Sr,Ba) pnictides ($Pn$ = N,P,As,Sb,Bi) compounds are all based on the B-site anion $Pn_B$=N. All fit can be categorized as narrow gap…
We report the discovery of a family of ternary platinum phosphides APt3P (A = Ca, Sr and La), which crystallize in an antiperovskite-based structure closely related to that of the heavy fermion superconductor CePt3Si. All three phosphides…
Antiperovskites share the same structure as perovskites, but allow completely different chemistries and nominal charge states of anions to be stabilized. This gives rise to many interesting phenomena, including septet superconductivity and…
Lanthanide (Ln) based LnSbTe materials have garnered significant attention due to rich interplay of long range magnetic ordering and topological properties, driven by unique crystalline symmetry, 4f electron interactions, and pronounced…
Doubling the perovskite cell (double perovskite) has been found to open new possibilities for engineering functional materials, magnetic materials in particular. This route should be applicable to the antiperovskite (aPV) class. In the…
Half-antiperovskites (HAPs) are a class of materials consisting of stacked kagome lattices and thus host exotic magnetic and electronic states. We perform high-throughput calculations based on density functional theory (DFT) and atomistic…
We present the result of an \textit{ab initio} search for new Dirac materials among inverse perovskites. Our investigation is focused on the less studied class of lanthanide antiperovskites containing heavy $f$-electron elements in the…
Antiperovskite nitrides (X3AN) are the structural analogues to perovskite oxides, while their epitaxial growth and electronic properties remain largely unexplored. We report the successful synthesis of Ni3InN thin films on substrates with…
Antiperovskites are a promising candidate structure for the exploration of new materials. We discovered an antiperovskite phosphide, LaPd$_{3}$P, following our recent synthesis of $A$Pd$_{3}$P ($A$ = Ca, Sr, Ba). While $A$Pd$_{3}$P and…
The alloy strategy through A- or X-site is a common method for experimental preparation of high-performance and stable lead-based perovskite solar cells. As one of the important candidates for lead-free and stable photovoltaic absorber, the…
Our high-throughput computational screening of the Materials Project database has identified 140 candidate materials exhibiting antiferromagnetic behavior in the $Pnma$ space group. Through systematic density functional theory calculations…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…
Numerous physical properties of CaPd3Ti4O12 (CPTO) and CaPd3V4O12 (CPVO) double perovskites have been explored based on density functional theory (DFT). The calculated structural parameters fairly agree with the experimental data to confirm…
The electronic structure and energetic stability of A$_2$BX$_6$ halide compounds with the cubic and tetragonal variants of the perovskite-derived K$_2$PtCl$_6$ prototype structure are investigated computationally within the frameworks of…
Antiperovskites are a rich family of compounds with applications in battery cathodes, superconductors, solid-state lighting, and catalysis. Recently, a novel series of antimonide phosphide antiperovskites (A$_3$SbP, where A = Ca, Sr, Ba)…
Clathrates are a class of inclusion compounds that offer various useful and surprising phenomena, including superconductivity, thermoelectricity, and the potential for high-density ion storage. Stability conditions within the…
The link between crystal and electronic structure is crucial for understanding structure-property relations in solid-state chemistry. In particular, it has been instrumental in understanding topological materials, where electrons behave…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
Metal halide perovskites have shown great performance as solar energy materials, but their outstanding optoelectronic properties are paired with unusually strong anharmonic effects. It has been proposed that this intriguing combination of…