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In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…
Interacting one-dimensional conductors with Rashba spin-orbit coupling are shown to exhibit a spin-selective Peierls-type transition into a mixed spin-charge-density-wave state. The transition leads to a gap for one-half of the conducting…
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…
A brief survey of experimental and theoretical studies of half-metallic ferromagnets (HMFs) and spin gapless semiconductors is given, the possible candidates being the X$_2$YZ (X = Mn, Fe, Co; Y = Ti, V, Cr, Mn, Fe, Co, Ni; Z = Al, Si, Ga,…
Density functional theory and nonequilibrium Green's function calculations have been used to explore spin-resolved transport through the high-spin state of an iron(II)sulfur single molecular magnet. Our results show that this molecule…
The spin density wave (SDW) state of the uniform electron gas is investigated in the exact exchange approximation of noncollinear spin density functional theory (DFT). Unlike in Hartree-Fock theory, where the uniform paramagnetic state of…
Electrical current can be completely spin polarized in a class of materials known as half-metals, as a result of the coexistence of metallic nature for electrons with one spin orientation and insulating for electrons with the other. Such…
Recent studies have reported an interesting class of semiconductor materials that bridge the gap between semiconductors and halfmetallic ferromagnets. These materials, called spin gapless semiconductors, exhibit a bandgap in one of the spin…
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…
By using first-principles calculations, we predict that an in-plane homogenous electrical field can induce half-metallicity in hydrogen-terminated zigzag silicene and germanene nanoribbons (ZSiNRs and ZGeNRs). A dual-gated finite ZSiNR…
We present a detailed comparison of the self-consistent calculations based on the Hartree-Fock and the spin density functional theory for a spit-gate quantum wire in the IQH regime. We demonstrate that both approaches provide qualitatively…
The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA)…
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 journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
XX'YZ equiatomic quaternary Heusler alloys (EQHA's) containing Cr, Al, and select Group IVB elements ($\textit{M}$ = Ti, Zr, Hf) and Group VB elements ($\textit{N}$ = V, Nb, Ta) were studied using state-of-the-art density functional theory…
In this paper, we report the theoretical investigation and experimental realization of a new spin-gapless semiconductor (SGSs) compound CoFeMnSn belonging to the family of quaternary Heusler alloys. Through the use of several ground-state…
Superconducting two-dimensional materials, and in particular few-layer graphene, offer an exciting platform for low-power electronics, yet the origin of their unconventional superconductivity remains an open question. Prevailing theories,…
Spintronics refers commonly to phenomena in which the spin of electrons in a solid state environment plays the determining role. In a more narrow sense spintronics is an emerging research field of electronics: spintronics devices are based…
Spin caloritronics studies the interplay between charge-, heat- and spin-currents, which are initiated by temperature gradients in magnetic nanostructures. A plethora of new phenomena has been discovered that promises, e.g., to make wasted…
The evidence for the spin density wave (SDW) nature of the pseudogap in HTSC cuprates is presented from resistive and direct gap measurements (ARPES, tunneling experiments, etc.). Its d-wave symmetry mimics the symmetry of the order…