相关论文: Two universality classes for the displacive phase …
Solid solutions of (1-x)LaFeO3-(x)PbTiO3 (0<x<1) have been prepared by conventional solid-state reaction. These complex perovskites have been studied by means of X-ray (XRPD) and neutron powder (NPD) diffraction, complemented with…
We present a revised atomistic picture of the order-disorder transition in the archetypal orbital-ordered perovskite material, LaMnO$_{3}$. Our study uses machine-learning-driven molecular-dynamics simulations which describe the temperature…
Using first-principles methods, we predict the energy landscape and ferroelectric states of double perovskites of the form AA$'$BB$'$O$_6$ in which the atoms on both the A and B sites are arranged in rock-salt order. While we are not aware…
Perovskite structure is one of the five symmetry families suitable for exhibiting topological insulator phase. However, none of the halides and oxides stabilizing in this structure exhibit the same. Through density functional calculations…
In this chapter we discuss aspects of the quantum critical behavior that occurs at a quantum phase transition separating a topological phase from a conventionally ordered one. We concentrate on a family of quantum lattice models, namely…
While defects are unavoidable in crystals and often detrimental to material performance, they can be a key ingredient for inducing functionalities when tailored. Here, we demonstrate that an A-site-deficient perovskite Y$_{1/3}$TaO$_3$…
The alkali-trihalogeno-germanates AGeX$_3$ with A a large single positive ion such as Rb, Cs, or organic radicals such as methyl ammonium (MA), and X a halogen (I, Br, Cl, F) along with the corresponding stannates (ASnX$_3$) and plumbates…
The ultrafast dynamics of the antiferrodistortive (AFD) phase transition in perovskite SrTiO3 is monitored via time-domain Brillouin scattering. Using femtosecond optical pulses, we induce a thermally driven tetragonal-to-cubic structural…
In a new type of percolation phase transition, which was observed in a set of non-equilibrium models, each new connection between vertices is chosen from a number of possibilities by an Achlioptas-like algorithm. This causes preferential…
Many of the recent advancements in oxide heterostructures have been attributed to modification of spin, charge, lattice, and orbital order parameters at atomically well-defined interfaces. However, the details on the structural, chemical,…
A detailed electronic phase diagram of perovskite-type oxides Sr$_{1-x}$La$_x$FeO$_3$ $(0\leq x \leq 0.5)$ was established by synchrotron X-ray diffraction, magnetization, and transport measurements for polycrystalline samples synthesized…
The rigidity transition occurs when, as the density of microscopic components is increased, a disordered medium becomes able to transmit and ensure macroscopic mechanical stability, owing to the appearance of a space-spanning rigid…
Strontium titanate (SrTiO3) is regarded as an essential material for oxide electronics. One of its many remarkable features is subtle structural phase transition, driven by antiferrodistortive lattice mode, from a high-temperature cubic…
The dynamics of transformation twins in SrxBa1-xSnO3 (x=0.6,0.8) perovskite has been studied by dynamical mechanical analysis in three-point bend geometry. This material undergoes phase transitions from orthorhombic to tetragonal and cubic…
In topological insulators and topological superconductors, the discrete jump of the topological invariant upon tuning a certain system parameter defines a topological phase transition. A unified framework is employed to address the quantum…
Hyperuniformity, where the static structure factor obeys $S(q)\sim q^{\varsigma}$ with $\varsigma> 0$, emerges at criticality in systems having multiple, symmetry-unrelated, absorbing states. Important examples arise in periodically sheared…
Based on genetic evolution algorithm, universal structure predictor USPEX assists to explore the most stable structure from Na+ substituting Ca2+ under variable concentration, for p type transparent conductive oxide application. The study…
The structure and ground state electronic structure of the recently synthesized SrPdO$_3$ perovskite [A. Galal {\em et al.}, J. Power Sources, {\bf 195}, 3806 (2010)] have been studied by means of screened hybrid functional and the GW…
Two-dimensional 3-vector (\textit{d}=2, \textit{n}=3) lattice model with inversion site symmetry and fundamental group of its order-parameter space $\Pi_1 (\mathcal{R})= Z_{2}$, did not exhibit the expected topological transition despite…
Crystal and magnetic structures of the high-pressure stabilized perovskite phase of TlMnO3 have been studied by neutron powder diffraction. The crystal structure involves two types of primary structural distortions: a+b-b-octahedral tilting…