相关论文: Effect of He on the Order-Disorder Transition in N…
We investigate the frustrated magnetic interactions in cubic transition metal oxides with orbital degeneracy. The $e_g$ orbitals order easier and their ordering explains the $A$-type antiferromagnetic phase in KCuF$_3$ and LaMnO$_3$. In…
The microscopic model of atomic diffusion is considered to describe the short-range order relaxation kinetics within the f.c.c.-Ni-Fe Permalloys. The model takes into account both the discrete and anisotropic characters of atomic jumps…
Altermagnetic order, characterized by the N\'{e}el vector, breaks time-reversal symmetry (TRS) even in the nonrelativistic limit. Although spin-polarized and anomalous transport phenomena emerge with this order, they are mutually…
Order-disorder effects on equation of state (EOS) properties of substitutional binary alloys are investigated with the cluster variation method (CVM) based on ab initio effective cluster interactions (ECI). Calculations are applied to the…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
Refractory high-entropy alloys are under consideration for applications where materials are subjected to high temperatures and levels of radiation, such as in the fusion power sector. However, at present, their scope is limited because they…
We show that in mixed-valence 3d transition metal oxides undergoing a structural transition, the low temperature phase results from an effective ordering of the charge. This arrangement and the quantitative evaluation of the atomic charges…
The AlCrTiV high entropy alloy undergoes an order-disorder transition from body centered cubic (Strukturbericht A2) at high temperatures to the CsCl structure (B2) at intermediate temperatures. We model this transition using first…
Strong disorder has a crucial effect on the electronic structure in quantum materials by increasing localization, interactions, and modifying the density of states. Bi$_x$TeI films grown at room temperature and \SI{230}{K} exhibit dramatic…
In {\delta}-Ag2/3V2O5 with charge degrees of freedom in V, it is known that the charge ordering state and physical properties of V that appear at low temperatures depend strongly on the ordering state of Ag. In this study, we focused on the…
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…
Using powder neutron diffraction we have discovered an unusual magnetic order-order transition in the Ising spin chain compound Ca3Co2O6. On lowering the temperature an antiferromagnetic phase with propagation vector k=(0.5,-0.5,1) emerges…
We model changes of magnetic ordering in Mn-antiperovskite nitrides driven by biaxial lattice strain at zero and at finite temperature. We employ a non-collinear spin-polarised density functional theory to compare the response of the…
The heavy fermion intermetallic compound URu2Si2 exhibits a "hidden-order" phase below the temperature of 17.5 K, which supports both anomalous metallic behavior and unconventional superconductivity. While these individual phenomena have…
Electronic instabilities in transition metal compounds often spontaneously form orbital molecules, which consist of orbital-coupled metal ions at low temperature. Recent local structural studies utilizing the pair distribution function…
XY pyrochlore antiferromagnets are well-known to exhibit order-by-disorder through both quantum and thermal selection. In this paper we consider the effect of substituting non-magnetic ions onto the magnetic sites in a pyrochlore XY model…
Impurity substitution is a general strategy to study the intrinsic properties of a quantum material. However, when the target element has more than one Wyckoff position in the lattice, it is a big challenge but with extreme necessity to…
Alloys based on the orthorhombic-Ti$_2$AlNb intermetallic phase (O-phase) are promising materials for high-temperature applications in jet engines, given that they can potentially replace Ni-based superalloys in some operating regions of…
The specific heat of superfluid $^{3}$He, disordered by a silica aerogel, is found to have a sharp discontinuity marking the thermodynamic transition to superfluidity at a temperature reduced from that of bulk $^{3}$He. The magnitude of the…
Co2MnAl has been predicted to have Weyl points near Fermi level which is expected to give rise to exotic transverse transport properties such as large anomalous Hall(AHE) and Nernst effects(ANE) due to large Berry curvature. In this study,…