Related papers: Ordering effects in 2D hexagonal systems of binary…
We study the effect of quenched disorder on the ordering of orbital and magnetic degrees of freedom in a two-dimensional, two-band double-exchange model for $e_g$ electrons coupled to Jahn-Teller distortions. Using a real-space Monte Carlo…
In this paper we shall discuss the effect of disorder induced configuration fluctuations on single particle and two-particle phonon Green functions in substitutional random binary alloys. The randomness of the system will be dealt within…
The equilibrium vacancy concentration in multi-principal element alloys remains a controversial and nontrivial subject, primarily because of chemical complexity and chemical short-range order (CSRO). Here we derive an exact expression that…
A combination of variable-temperature neutron scattering, reverse Monte Carlo analysis and direct Monte Carlo simulation is used to characterise the emergence of magnetic order in the metal--organic framework (MOF) Tb(HCOO)$_3$ over the…
Pressure-induced transitions from ordered intermetallic phases to substitutional alloys to semi-ordered phases were studied in a series of bismuth tellurides. Using angle-dispersive x-ray diffraction, the compounds Bi4Te5, BiTe, and Bi2Te…
Common substitutional isovalent semiconductor alloys usually form disordered metastable phases with positive excess formation enthalpies ({\Delta}H). In contrast, monolayer alloys of transition metal dichalcogenides (TMDs) MX2 (M = Mo, W; X…
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation…
We report the mechanisms of atomic ordering in Fe$_{1-x}$Pt$_{x}$ alloys using density functional theory (DFT) and machine-learning interatomic potential Monte Carlo (MLIP-MC) simulations. We clarified that the formation enthalpy of the…
A series of CaxCoO2 (0.15 <= x <= 0.40) materials have been prepared by means of ion exchange reaction from NaxCoO2. Transmission electron microscopy (TEM) measurements revealed a rich variety of structural phenomena resulting from cation…
We study the electronic structure of the binary alloy and (quantum) percolation model. Our study is based on a self-consistent scheme for the distribution of local Green functions. We obtain detailed results for the density of states, from…
We derive an efficient and unbiased method for computing order parameters in correlated electron systems with competing instabilities. Charge, magnetic and pairing fluctuations above the energy scale of spontaneous symmetry breaking are…
The charge ordering phenomena in quasi two-dimensional 1/4-filled organic compounds (ET)_2X (ET=BEDT-TTF) are investigated theoretically for the $\theta$ and $\alpha$-type structures, based on the Hartree approximation for the extended…
The rare earth magnetic order in pure and doped Er$_{(1-x)}$Ho$_{x}$Ni$_2$B$_2$C (x~=~0,~0.25,~0.50,~0.75,~1) single crystal samples was investigated using magnetization and neutron diffraction measurements. Superconducting quaternary…
Energy minimization at T=0 and Monte Carlo simulations at T>0 have been performed for 2D and 3D random-field and random-anisotropy systems of up to 100 million classical spins. The main finding is that 3D random-anisotropy systems…
Cation ordering is most common process detected in A$_{3}$B'B"$_{2}$O$_{9}$-based complex perovskites. Some important physical features of this system are due to the B-site ordering at long and short range. For microwave applications as…
The processes of Coulomb gas ordering in 3D layered system are studied by means of Brownian dynamics approach. It is found that at different densities of the carriers the 3D lattice of charges as well as new specific structures are possible…
We investigate the formation of long-period stacking ordered (LPSO) structure for Mg-Y-Zn ternary alloys based on the short-range order (SRO) tendency of energetically competitive disordered phases. We find that unisotropic SRO tendencies…
Charge order has recently been identified as a leading competitor of high-temperature superconductivity in moderately doped cuprates. We provide a survey of universal and materials-specific aspects of this phenomenon, with emphasis on…
Effects of size and charge asymmetry between oppositely charged ions or particles on spatial inhomogeneities are studied for a large range of charge and size ratios. We perform a stability analysis of the primitive model (PM) of ionic…
Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of…