Related papers: Ferromagnetic instabilities in atomically-thin lit…
The microscopic basis for the stability of itinerant ferromagnetism in correlated electron systems is examined. To this end several routes to ferromagnetism are explored, using both rigorous methods valid in arbitrary spatial dimensions, as…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…
In contrast to semiconductors doped with transition metal magnetic elements, which become ferromagnetic at temperatures below ~ 100K, semiconductors doped with non-magnetic ions (e.g. silicon doped with phosphorous) have not shown evidence…
We investigate theoretically an interacting metallic wire with a strong magnetic field directed along its length and show that it is a new and highly tunable one-dimensional system. By considering a suitable change in spatial geometry, we…
We consider the electric conductivity in normal metals in presence of a strong magnetic field. It is assumed here that the Fermi surface of a metal has rather complicated form such that different types of quasiclassical electron…
We study the stability of conductance oscillations in monatomic sodium wires with respect to structural variations. The geometry, the electronic structure and the electronic potential of sodium wires suspended between two sodium electrodes…
The electronic structure and magnetic properties of a newly predicted stable ternary compound La$_{18}$Co$_{28}$Pb$_{3}$ are studied using electronic structure analysis. The ground state of this compound is ferromagnetic, with three…
With the rise of two-dimensional (2D) materials, unique properties that are completely distinct from bulk counterparts continue to emerge at low-dimensional scales, presenting numerous opportunities and challenges. It also provides a new…
Unlike the ferropnictide superconductors, which crystallize in a tetragonal crystal structure, binary FeAs forms in an orthorhombic crystal structure, where the local atomic environment resembles a highly distorted variant of the FeAs4…
We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…
Thermoelectric materials based on earth-abundant and non-toxic elements are very useful in cost-effective and eco-friendly waste heat management systems. The constituents of SrGaSnH are earth-abundant and non-toxic, thus we have chosen…
Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…
We present theoretical description of conduction electrons interacting with a domain wall in ferromagnetic metals. The description takes into account interaction between electrons. Within the semiclassical approximation we calculate the…
New materials are currently sought for use in spintronics applications. Ferromagnetic materials with half metallic properties are valuable in this respect. Here we present the electronic structure and magnetic properties of binary compounds…
The first-principles full-potential linearized augmented plane-wave method based on density functional theory is used to investigate electronic structure and magnetic properties of hypothetical binary compounds of I$^{A}$ subgroup elements…
Using a positive semidefinite operator technique one deduces exact ground states for a zig-zag hexagon chain described by a non-integrable Hubbard model with on-site repulsion. Flat bands are not present in the bare band structure, and the…
In view of the recent experimental reports of unexpected ferromagnetism in HfO$_{2}$ thin films, we carried out first principles investigations looking for magnetic order possibly brought about by the presence of small concentrations of…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…
We investigate the structural conditions for metamagnetism in MnP and related materials using Density Functional Theory. A magnetic stability plot is constructed taking into account the two shortest Mn-Mn distances. We find that a…
We compute the magnetic structure factor, the singlet correlation function and the momentum distribution of the one-dimensional Kondo lattice model at the density $\rho =0.7$. The density matrix-renormalization group method is used. We show…