相关论文: Electrostatic model of atomic ordering in complex …
It is of great interest to design and make materials in which ferroelectric polarisation is coupled to other order parameters such as lattice, magnetic and electronic instabilities. Such materials will be invaluable in next-generation data…
In many concentrated alloys of current interest, the observation of diffuse superlattice intensities by transmission electron microscopy has been attributed to chemical short-range order. We briefly review these findings and comment on the…
This work investigates the origins of cation ordering of double perovskites using first-principles theory computations combined with machine learning (ML) and causal relations. We have considered various oxidation states of A, A', B, and B'…
We study nuclear relaxation in the presence of localized electrons in a two-dimensional electron gas in a disordered delta-doped semiconductor heterostructure and show that this method can reliably probe their magnetic interactions and…
We study an alloy system where short-ranged, thermally-driven diffusion competes with externally imposed, finite-ranged, athermal atomic exchanges, as is the case in alloys under irradiation. Using a Cahn-Hilliard-type approach, we show…
Ordered oxygen vacancies (OOVs) in perovskites can exhibit long-range order and may be used to direct materials properties through modifications in electronic structures and broken symmetries. Based on the various vacancy patterns observed…
We study the local violation of P and CP invariance in heavy ion collisions as observed at RHIC and LHC using a simple "deformed QCD" model. This model is a weakly coupled gauge theory, which however has all the relevant crucial elements…
Bandgap tunability of lead mixed-halide perovskites makes them promising candidates for various applications in optoelectronics since they exhibit sharp optical absorption onsets despite the presence of disorder from halide alloying. Here…
The intercalation of alkali ions into layered materials has played an essential role in battery technology since the development of the first lithium-ion electrodes. Coulomb repulsion between the intercalants leads to ordering of the…
In electronic solids with strong spin-orbit interactions (SOIs), the spin and orbital degrees of freedom of an electron are quantum mechanically entangled, which may result in an exotic multipolar order instead of a conventional dipolar…
The dielectric and structural order-disorder properties of as-sintered complex perovskite (x)Pb(In1/2Nb1/2)O3:(1-x)Pb(Mg1/3Nb2/3)O3 ceramics are highly influenced by the quantity of Pb(In1/2Nb1/2)O3 (PIN). High PIN quantity causes the…
Understanding the organization of matter under the long-range electrostatic force is a fundamental problem in multiple fields. In this work, based on the electrically charged tethered membrane model, we reveal regular structures underlying…
Metal oxides such as VO$_2$ undergo structural transitions to low-symmetry phases characterized by intricate crystalline order, accompanied by rich electronic behavior. We derive a minimal ionic Hamiltonian based on symmetry and local…
The ordering of cations in the B sublattice remains a challenging issue in double perovskites. In this work, a combined experimental and theoretical approach was employed to investigate the Co/Nb distribution in Ca$_2$CoNbO$_6$ and its…
It has been suggested that the metal-insulator transitions in a number of spinel materials with partially-filled t_2g d-orbitals can be explained as orbitally-driven Peierls instabilities. Motivated by these suggestions, we examine…
Spin-state ordering - a periodic pattern of ions with different spin-state configurations along a crystal lattice - is a rare phenomenon, and its possible interrelation with other electronic degrees of freedom remains little explored. Here…
Transition-metal perovskite oxides exhibit a wide range of extraordinary but imperfectly understood phenomena. Charge, spin, orbital, and lattice degrees of freedom all undergo order-disorder transitions in regimes not far from where the…
Different types of order are discussed in the context of strongly correlated transition metal oxides, involving pure compounds and $3d^{3}-4d^{4}$ and $3d^{2}-4d^{4}$ hybrids. Apart from standard, long-range spin and orbital orders we…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
Using first-principles supercell calculations, we have investigated energetic, structural and dielectric properties of three different A(B'B'')O_3 perovskite alloys: Ba(Zn_{1/3}Nb_{2/3})O_3 (BZN), Pb(Zn_{1/3}Nb_{2/3})O_3 (PZN), and…