Related papers: GdWN$_3$ is a Nitride Perovskite
Since the very early stages of research on sustainable technologies, green energy conversion has always been a prime focus. With the discoveries of countless functional materials in recent years, significant progress has been made to meet…
The oxide perovskites are a large family of materials with many important physical properties. Of particular interest has been the fact that this structure type provides an excellent structural framework for the existence of…
Recently, superconductivity at about 9-15K was discovered in Nd$_{1-x}$Sr$_x$NiO$_2$ infinite-layer thin films, which has stimulated enormous interests in related rare-earth nickelates. Usually, the first step to synthesize this 112 phase…
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…
The evolution of spin- and orbital-ordered states has been systematically investigated for a series of insulating perovskites $R$MnO$_3$ ($R$=La,Pr,Nd,...). $R$MnO$_3$ with a large GdFeO$_3$-type distortion is regarded as a frustrated spin…
The discovery of novel structural and physical properties in the $A$-site ordered manganite $R$BaMn$_2$O$_6$ ($R$ = Y and rare earth elements) has demanded new comprehension about perovskite manganese oxides. In the present study, the…
Perovskite oxides are promising for energy and quantum technologies, but wide-gap hosts such as NaAlO3 suffer from deep-UV absorption and limited carrier transport. Using first-principles GGA+U+SOC calculations, we investigate Eu3+-, Gd3+-,…
An organic-inorganic halide perovskite of CH3NH3SnI3 with significantly improved structural stability is obtained via pressure-induced amorphization and recrystallization. In situ high-pressure resistance measurements reveal an increased…
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.…
We have investigated electronic structures of a newly discovered antiperovskite superconductor MgCNi$_3$ and related compounds MgBNi$_3$ and MgNNi$_3$. In MgCNi$_3$, a peak of very narrow and high density of states is located just below…
We report synthesis, structural, magnetic, specific heat and Density Functional Theory (DFT) studies on MgCNi3 superconductor. Polycrystalline MgCNi3 samples are synthesized through standard solid state reaction route and found to…
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…
The origin of the antiferromagnetic order and puzzling properties of LaTiO_3 as well as the magnetic phase diagram of the perovskite titanates are studied theoretically. We show that in LaTiO_3, the t_{2g} degeneracy is eventually lifted by…
The magnetic properties of the Mn$_3$Ga$_{(1-x)}$Sn$_x$C, 0 $\le$ x $\le$ 1 antiperovskite compounds have been investigated in detail. Though all compounds of this series crystallize in a cubic structure, the Ga rich (x $\le$ 0.2) compounds…
A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…
The perovskite nickelates RNiO$_3$ (R: rare-earth) have been studied as potential multiferroic compounds. A certain degree of charge disproportionation in the Ni ions has been confirmed by high resolution synchrotron power diffraction:…
Structural stability, electronic structure and optical properties of CH3NH3BaI3 hybrid perovskite is examined both from theory as well as experiment. Solution-processed thin films of CH3NH3BaI3 exhibited a high band gap of approximately…
In this work, theoretical investigation of cubic Pm-3m phase RbGeO3 germanate perovskite using plain wave basis, density function theory (DFT) is conducted. DFT modelling calculations, clearly shows that this perovskite exhibits…
Among rare-earth nitrides (RENs), gadolinium nitride (GdN) stands out as a promising material for spintronics owing to its distinctive combination of semiconducting behavior, strong exchange interactions, and intrinsically soft…
Antiperovskite nitrides are potential candidates for applications harvesting solar light. With a comprehensive state-of-the-art approach combining hybrid density-functional theory, many-body perturbation theory, the Wannier-Mott model,…