Related papers: Electronic structure of molybdenene from first pri…
The recent discovery of electro-active polymers has shown great promises in the field of soft robotics, and was logically followed by experimental, numerical and theoretical developments. Most of these studies were concerned with systems…
The kinetics of aggregation in a monolayer of magnetic particles are studied using stochastic dynamics computer simulations. At low densities (<8% coverage) the equilibrium structure is made up of chains and rings; the primary mechanisms by…
Employing ab initio calculations, we discuss chemical, mechanical, and dynamical stability of MoN-TaN solid solutions together with cubic-like MoN/TaN superlattices, as another materials design concept. Hexagonal-type structures based on…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
The structural and electronic properties of hypothetical Ru$_x$Fe$_{1-x}$Se and Ru$_x$Fe$_{1-x}$Te systems have been investigated from first principles within the density functional theory (DFT). Reasonable values of lattice parameters and…
We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…
The electronic structure and thermodynamic stability of tetragonal $\rm{BiFeO_3}$(001) surfaces have been investigated using density functional theory. In this work, four different structures having different lattice constants with two…
In this paper we revisit the onset of the instability of the solid state in classical systems within self-consistent phonon theory (SCPT). Spanning the whole phase diagram versus volume and versus pressure, we identify two different kinds…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
The electron-phonon interaction and related transport properties are investigated in monolayer silicene and MoS2 by using a density functional theory calculation combined with a full-band Monte Carlo analysis. In the case of silicene, the…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
MAB phases have appealing physical features that make them appropriate for a wide range of applications. Motivated by this, we present density functional theory (DFT) calculations of the structural, elastic, bonding, electronic band…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
Lattice {\em Kirigami}, ultra-light metamaterials, poly-disperse aggregates, ceramic nano-lattices, and two-dimensional (2-D) atomic materials share an inherent structural discreteness, and their material properties evolve with their shape.…
A two-dimensional system of soft particles interacting via a two-length-scale potential is studied. Density functional theory and Brownian dynamics simulations reveal a fluid phase and two crystalline phases with different lattice spacing.…
The discovery of two-dimensional (2D) magnets has opened up new possibilities for miniaturizing spintronic devices to the monolayer limit. 2D half-metals, capable of conducting fully spin-polarized currents when spin-orbit coupling is…
The metastable 1$T'$ phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological electronic phases and catalytic activity. We report a comprehensive…
Using first-principles calculations, the structural, elastic and electronic properties of MoAlB have been investigated for the first time. The optimized lattice constants exhibit fair agreement with the experimental values. The computed…
We investigate the metal-to-insulator phase transition driven by the density-density electronic interaction in the quarter-filled model on a cubic lattice with two orbitals split by a crystal field. We show that a systematic consideration…