Related papers: Bi2W2O9: a potentially antiferroelectric Aurivilli…
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…
We use density functional theory to investigate the possibility of polar and multiferroic states in free-standing, perovskite-based nanodots at their limit of miniaturization: single unit cell with termination to allow centrosymmetry. We…
We study from first-principles calculations the ferroelectric structural phase transition of Pb$_5$Ge$_3$O$_{11}$ crystal. The calculations of phonons and Born effective charges of the paraelectric phase allow us to identify a polar…
A previously unknown thermodynamically stable high-pressure phase of BeF$_{2}$ has been predicted using the evolutionary algorithm USPEX. This phase occurs in the pressure range 18-27 GPa. Its structure has $C2/c$ space group symmetry and…
The spiral magnetic structure and underlying spin lattice of BiMnFe2O6 are investigated by low-temperature neutron powder diffraction and density functional theory band structure calculations. In spite of the random distribution of the Mn3+…
We have investigated orthorhombic $R$MnO$_{3}$ ($R$=(Gd$_{1-y}$Tb$_{y}$)) crystals near the phase boundary between the paraelectric $A$-type-antiferromagnetic (AF) phase (PA) and the ferroelectric transverse-spiral-AF one (FS). The spiral…
Antiferroelectrics are emerging as advanced functional materials and are fertile ground for unusual electric effects. For example, they enhance the recoverable energy density in energy storage applications and give rise to large…
We present a first-principles investigation of ferroelectricity in layered perovskite oxide La2Ti2O7 (LTO), one of the compounds with highest Curie temperature known (1770 K). Our calculations reveal that LTO's ferroelectric transition…
We present a systematic approach to modeling the electrical and structural properties of charge-mismatched superlattices from first principles. Our strategy is based on bulk calculations of the parent compounds, which we perform as a…
Two-dimensional (2D) halide perovskites offer a unique platform to investigate the ground-state of materials possessing significant anharmonicity. In contrast to three-dimensional perovskites, their 2D counterparts offer substantially fewer…
We have synthesized a novel europium bismuth sulfofluoride, Eu3Bi2S4F4, by solid-state reactions in sealed evacuated quartz ampoules. The compound crystallizes in a tetragonal lattice (space group I4/mmm, a = 4.0771(1) A, c = 32.4330(6) A,…
Crystallography and dielectric properties in Dion-Jacobson layered perovskites, CsNdNb$_2$O$_7$ and RbNdNb$_2$O$_7$, have been examined in dense polycrystalline samples, and polarization hysteresis loops that substantiate ferroelectricity…
We discovered a near room temperature lead-free relaxor-ferroelectric (Ba0.6Bi0.2Li0.2)TiO3 (BBLT) having A-site compositional disordered ABO3 perovskite structure. Microstructure-property relations revealed that the chemical…
We present a first-principles study of ferroelectric domain walls (FE-DWs) in multiferroic BiFeO$_3$ (BFO), a material in which the FE order parameter coexists with anti-ferrodistortive (AFD) modes involving rotations of the O$_6$…
The properties and mechanism of the magnetic phase transition of the perovskite-type Ti oxides, which is driven by the Ti-O-Ti bond angle distortion, are studied theoretically by using the effective spin and pseudospin Hamiltonian with…
In this work, the potential to exploit Aurivillius higher order composition (n=6) given by Bi4Ti3O12-3BiFeO3 as single phase and high temperature magnetoelectric materials are well explored by elaborately studying the concerned structure…
While nature provides a plethora of perovskite materials, only a few exhibits large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the non-polar CaTiO$_3$(CTO)structure, limiting the scope of their…
AgNbO$_3$ is a lead-free perovskite with considerable potential for energy storage and optoelectronic applications, yet its low-temperature crystal structure has remained controversial. In this Letter, we revisit its low-energy structural…
Structural phase transitions accompanied by incommensurate and commensurate charge density wave (CDW) modulations of unconventional nature have been reported in BaNi$_2$As$_2$, a nonmagnetic cousin of the parent compound of Fe-based…
The strategic design of ferroelectric materials exhibiting robust and reversible spontaneous polarization remains a pivotal challenge in functional materials research. Here, A-site cation disorder engineering is employed in the n = 2…