相关论文: Can a half-metallic zincblende-type structure be s…

First-principle calculations were performed within the framework of the density functional theory (DFT) using FP-LAPW method as implemented in WIEN2k code to determine the structural stability, electronic and magnetic properties of…

Are quasicrystals stable or metastable? Density functional theory (DFT) is often used to evaluate thermodynamic stability, but quasicrystals are long-range aperiodic and their energies cannot be calculated using conventional ab initio…

We present a novel comprehensive first-principles theoretical study of the electronic properties and relative stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes considered include hydroxyl, carboxyl, ether, and…

In this paper, we systematically investigated the structural and magnetic properties of CrTe by combining particle swarm optimization algorithm and first-principles calculations. With the electronic correlation effect considered, we…

Technological applications of novel metastable materials are frequently inhibited by abundant defects residing in these materials. Using first-principles methods we investigate the point defect thermodynamics and phase segregation in the…

First-principles calculations and a tight-binding analysis predict that the iron-pnictide BaCrFeAs2 is a promising candidate for half-metallic material with fully-compensated magnetization. The transition-metal ions Cr and Fe prefer the…

Using electronic structure calculations based on density functional theory, we predict and study the structural, mechanical, electronic, magnetic and transport properties of a new full Heusler chalcogenide, namely, Fe$_2$CrTe, both in bulk…

A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…

We explore the possible particle-hole instabilities that can arise in a system of massless Dirac fermions on both the honeycomb and pi-flux square lattices with short range interactions. Through analytical and numerical studies we show that…

We have studied the stability of the ferromagnetic state in the infinite-U Hubbard model on a square lattice by approximate diagonalization of finite lattices using the density matrix renormalization group technique. By studying lattices…

We investigated the magnetism and aggregation trends in cubic Zn1-xCrxS using the density-functional theory calculations.We demonstrate that all studied configurations show ground state half-metallic ferromagnetism (HMF); and Cr impurities…

Using density functional theory we have performed theoretical investigations of the electronic properties of a free-standing one-dimensional organometallic vanadium-benzene wire. This system represents the limiting case of multi-decker…

We consider theoretically the electronic structure of quasi-two and quasi-one-dimensional heterostructures comprised of III-V and II-VI semiconductors such as InAs/GaInSb and HgCdTe. We show that not only a Dirac-like dispersion exists in…

We investigate the electronic structure and magnetism of half-Heusler compounds XYZ (X, Y=V, Cr, Mn, Fe, Co and Ni; Z=Al, Ga, In, Si, Ge, Sn, P, As, and Sb) using the ab initio density functional theory calculations. Nine half-metals with…

The stability of a class of electrically charged fluid spheres under radial perturbations is studied. Among these spheres there are regular stars, overcharged tension stars, regular black holes, quasiblack holes, and quasinonblack holes,…

Results of Co and Ni substituted AlN in the zinc blende phase are presented. For spin up states the hybridized N-2p and Co/Ni-3d states form the valance bands with a bandgap around the Fermi level for both materials, while in the case of…

In this work, polycrystalline NiCrGa half Heusler alloy, which is predicted to be half-metallic ferromagnet from first principles calculations, has been synthesized by arc meting technique and its structural, magnetic as well as the…

We report the epitaxial stabilization of GdAuSb films and GdAuSb/LaAuSb superlattices via molecular beam epitaxy on (0001)-oriented Al$_{2}$O$_{3}$ substrates. GdAuSb crystallize in the Au-Au dimerized YPtAs structure type (space group…

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…

Due to their aperiodic nature, quasicrystals are one of the least understood phases in statistical physics. One significant complication they present in comparison to their periodic counterparts is the fact that any quasicrystal can be…