相关论文: Special quasirandom structure in heterovalent ioni…

We present our novel evolutionary algorithm for generating Special Quasirandom Structures (SQS) designed to optimize the computational efficiency of Density Functional Theory (DFT) computations. Operating on the premise that symmetry…

Alloying compound AX with another compound BX is widely used to tune material properties. For disordered alloys, due to the lack of periodicity, it has been challenging to calculate and study their material properties. Special quasi-random…

The advanced data structure of the zero-suppressed binary decision diagram (ZDD) enables us to efficiently enumerate nonequivalent substitutional structures. Not only can the ZDD store a vast number of structures in a compressed manner, but…

Three different special quasirandom structures (SQS) of the substitutional hcp $A_{1-x}B_x$ binary random solutions ($x=0.25$, 0.5, and 0.75) are presented. These structures are able to mimic the most important pair and multi-site…

This paper studies short-range order (SRO) in the semiconductor alloy (GaN)$_{1-x}$(ZnO)$_x$. Monte Carlo simulations performed on a density functional theory (DFT)-based cluster expansion model show that the heterovalent alloys exhibit…

The special quasirandom structure (SQS) method is widely used for modeling disordered materials under periodic boundary conditions, with the ATAT mcsqs module being one of the most established implementations. However, SQS generation with…

The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…

In alloy thermodynamics, stochastically disordered state (SDS), where each lattice point is stochastically occupied by constituents according to given composition, is typically referred to investigating physical properties for homogeneously…

We discuss a number of basic physical mechanisms relevant to the formation of the proximity effect in superconductor/normal metal (SN) systems. Specifically, we review why the proximity effect sharply discriminates between systems with…

Polymorphism offers rich and virtually unexplored space for discovering novel functional materials. To harness this potential approaches capable of both exploring the space of polymorphs and assessing their realizability are needed. One…

Using quasiparticle self-consistent $GW$ calculations, we re-examined the electronic structure of Sr$_2$RuO$_4$ and SrRuO$_3$. Our calculations show that the correlation effects beyond the conventional LDA (local density approximation) and…

Many-body perturbation theory methods, such as the $G_0W_0$ approximation, are able to accurately predict quasiparticle (QP) properties of several classes of materials. However, the calculation of the QP band structure of two-dimensional…

The electronic structure of surfaces and interfaces plays a key role in the properties of quantum devices. Here, we study the electronic structure of realistic Al/InAs/Al heterojunctions using a combination of density functional theory…

The structural properties of strongly coupled ions in dense plasmas with moderately to strongly degenerate electrons are investigated in the framework of the one-component plasma model of ions interacting through a screened pair interaction…

Linear-scaling techniques for Kohn-Sham density functional theory (KS-DFT) are essential to describe the ground state properties of extended systems. Still, these techniques often rely on the locality of the density matrix or on accurate…

The functional properties of semiconductors are typically controlled by tailoring their chemical composition and their state of strain, and by controlling their long-range structural order, including the presence of extended defects such as…

Selective laser melting (SLM) is rapidly evolving to become a mainstream technology. However, the fundamental mechanisms of solidification and microstructure development inherent to the non-equilibrium conditions of this additive…

The structural properties of the $Zn_xMg_{1-xS_ySe_{1-y}}$ solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the…

Nested Steiner quadruple systems are designs derived from Steiner quadruple systems (SQSs) by partitioning each block into pairs. A nested SQS is completely uniform if every possible pair appears with equal multiplicity, and completely…

Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…