Related papers: Quantifying Hidden Symmetry in the Tetragonal CH$_…

We develop a computationally efficient scheme to accurately determine finite-temperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I), which includes halide…

Solar cells based on hybrid perovskites have shown high efficiency while possessing simple processing methods. To gain a fundamental understanding of their properties on an atomic level, we investigate single crystals of CH3NH3PbI3 with a…

The lead-halide perovskites, including CH$_{3}$NH$_{3}$PbBr$_{3}$, are components in cost effective, highly efficient photovoltaics, where the interactions of the molecular cations with the inorganic framework are suggested to influence the…

While the tetragonal antiferro-electrically distorted (AFD) phase with space group $I4/mcm$ is well known for SrTiO$_3$ to occur below 105 K, there are also some hints in literature of an orthorhombic phase, either at lower temperature at…

The hybrid halide perovskite CH$_3$NH$_3$PbI$_3$ is easy to manufacture and inexpensive. Despite these, its efficiency as a solar cell is comparable to today's efficient solar cells. For these reasons, it is attracting a lot of attention…

Realizing semiconductors with high symmetry of their crystallographic structures has been a virtue of inorganic materials and has resulted in novel physical behaviors. In contrast, hybrid (organic and inorganic) crystals such as…

The crystal structure of CH3NH3PbBr3 perovskite has been investigated under high-pressure by synchrotron-based powder X-ray diffraction. We found that after the previously reported phase transitions in CH3NH3PbBr3 (Pm-3m->Im-3->Pmn21),…

\noindent In our contribution to this volume we deal with \emph{discrete} symmetries: these are symmetries based upon groups with a discrete set of elements (generally a set of elements that can be enumerated by the positive integers). In…

We report artifact-free CH3NH3PbI3 optical constants extracted from ultra-smooth perovskite layers without air exposure and assign all the optical transitions in the visible/ultraviolet region unambiguously based on density functional…

Crystals which have a uniform distribution of defects are endowed with a Lie group description which allows one to construct an associated discrete structure. These structures are in fact the discrete subgroups of the ambient Lie group. The…

Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…

Symmetry invariants of a group specify the classes of quasiparticles, namely the classes of projective irreducible co-representations in systems having that symmetry. More symmetry invariants exist in discrete point groups than the full…

Background: Symmetries are a powerful way to characterize nuclear wave functions. A true dynamical symmetry, where the Hamiltonian is block-diagonal in subspaces defined by the group, is rare. More likely is a quasidynamical symmetry:…

Understanding the atomic structure and structural instability of organic-inorganic hybrid perovskites is the key to appreciate their remarkable photoelectric properties and failure mechanism. Here, using low-dose imaging technique by…

All-inorganic halide perovskites have attracted a great interest as a promising light harvester of perovskite solar cells due to their enhanced chemical stability. In this work we investigate the material properties of solid solutions…

Metal halide perovskites exhibit a materials physics that is distinct from traditional inorganic and organic semiconductors. While materials such as CH3NH3PbI3 are non-magnetic, the presence of heavy elements (Pb and I) in a…

We investigate the impact of various levels of approximation in density functional theory calculations for the structural and binding properties of the prototypical halide perovskite MAPbI$_3$. Specifically, we test how the inclusion of…

We present a systematic first-principles study of the structural and vibrational properties of perovskite-structure EuTiO3. Our calculated phonon spectrum of the high-symmetry cubic structural prototype shows strong M- and R-point…

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…

Using ab initio calculations based on density-functional theory and effective model analysis, we propose that the trigonal YH3(Space Group: P-3c1) at ambient pressure is a node-line semimetal when spin-orbit coupling (SOC) is ignored. This…