Related papers: Electronic Structure of Ordered Double Perovskite …

Systematic microwave surface impedance measurements of YBCO single crystals grown in $BaZrO_3$ crucibles reveal new properties that are not directly seen in similar measurements of other YBCO samples. Two key observations obtained from…

In this present study, the pseudopotential plane-wave (PP-PW) pathway in the scheme of density functional theory (DFT) is utilized to investigate the various physical properties on (Ba0.82K0.18)(Bi0.53Pb0.47)O3 (BKBPO) single perovskite…

The high pressure structural properties of bismuth oxide Bi2SiO5 have been investigated up to 28 GPa using in situ powder synchrotron X-ray diffraction and up to 50 GPa with DFT calculations. The monoclinic structure is found to persist up…

The outstanding optoelectronics and photovoltaic properties of metal halide perovskites, including high carrier motilities, low carrier recombination rates, and the tunable spectral absorption range are attributed to the unique electronic…

Commencing from the centrosymmetric MnRMnSbO$_6$ compound, we explore the realm of magnetic polar double-double perovskite oxides characterized by significant ferroelectric polarization. Employing symmetry operations, first-principles…

Developing the field of quantum information science (QIS) hinges upon designing viable qubits, the smallest unit in quantum computing. One approach to creating qubits is introducing paramagnetic defects into semiconductors or insulators.…

With the example of LaInO$_{3}$/BaSnO$_3$, we demonstrate how both density and distribution of a two-dimensional electron gas (2DEG) formed at the interface between these perovskite oxides, can be efficiently controlled by a ferroelectric…

$B$-site ordered 4$d^1$ and 5$d^1$ double perovskites have a number of potential novel ground states including multipolar order, quantum spin liquids and valence bond glass states. These arise from the complex interactions of spin-orbital…

ABO3 perovskite multiferroic La0.5Bi0.5Mn0.5Fe0.5O3.09 where the B-site cations is responsible for the magnetic properties and the A-site cation with lone pair electron is responsible for the ferroelectric properties was synthesized at…

The electronic and magnetic properties of the cubic double perovskite Ba2NaOsO6 were examined by performing first-principles density functional theory calculations and analyzing spin-orbit coupled states of an Os7+ (d1) ion at an octahedral…

The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…

High formal valence Os-based double perovskites are a focus of current interest because they display strong interplay of large spin orbit coupling and strong electronic correlation. Here we present the electronic and magnetic…

Two new perovskite oxychalcogenides, Ca2CuFeO3S and Ca2CuFeO3Se, have been synthesized in evacuated quartz tubes. They crystallize in P4/nmm space group with lattice parameters a = 3.8271(1), c = 14.9485(2) {\AA} and a = 3.8605(1), c =…

The search for room-temperature magnetocaloric materials for refrigeration has led to investigations of double perovskites. In particular, a puzzle has appeared in the La$_2$MnNiO$_6$, La$_2$MnCoO$_6$ and La$_2$MnFeO$_6$ family of…

Organic-inorganic halide perovskites, especially methylammonium lead halide, have recently led to a remarkable breakthrough in photovoltaic devices. However, due to the environmental and stability concerns of the heavy metal, lead, in these…

We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…

Density functional theory screening of the hybrid double perovskites (MA)2BIBiX6 (BI=K,Cu,Ag,Tl; X=Cl,Br,I) shows that systems with band gaps similar to those of the MAPbX3 lead compounds can be expected for BI=Cu,Ag,Tl. Motivated by these…

Perovskite oxides containing transition metals are promising materials in a wide range of electronic and electrochemical applications. However, neither their work function values nor an understanding of their work function physics have been…

The electronic orders appearing in condensed matter systems are originating from the precise arrangement of atoms constituting the crystal as well as their nature. This teneous relationship can lead to highly different phases in condensed…

The GdFeO$_{3}$-type perovskite CaCoO$_{3}$ has been successfully synthesized by high-pressure oxygen annealing for the oxygen deficient perovskite. A detailed structural analysis based on synchrotron X-ray diffraction data and a…