相关论文: A Theoretical Prediction on the Intrinsic Half-Met…

Chromium dioxide CrO$_2$ belongs to a class of materials called ferromagnetic half-metals, whose peculiar aspect is to act as a metal in one spin orientation and as semiconductor or insulator in the opposite one. Despite numerous…

We perform density functional calculations on one-dimensional zigzag edge graphene nano-ribbons (ZGNRs) of different widths, with and without edge doping including semi-local exchange-correlations. Our study reveals that, although the…

Electronic structure calculation were used to predict a new material for spintronic applications. Co2Mn0.5Fe0.5Si is one example which is stable against on-site correlation and disorder effects due to the position of the Fermi energy in the…

An accurate density-functional method is used to study systematically half-metallic ferromagnetism and stability of zincblende phases of 3d-transition-metal chalcogenides. The zincblende CrTe, CrSe, and VTe phases are found to be excellent…

Half-metallic fully compensated ferrimagnets (HM-FCFMs), a special class of half-metals exhibiting zero magnetization at absolute zero, are promising candidates for next-generation spintronics applications. For over 25 years, theoretical…

Rutile CrO2 is the most important half-metallic material with nearly 100% spin polarization at the Fermi level, and rutile TiO2 is a wide-gap semiconductor with many applications. Here we show through first-principles investigation that a…

Two-dimensional (2D) intrinsic half-metallic materials are of great interest to explore the exciting physics and applications of nanoscale spintronic devices, but no such materials have been experimentally realized. Using first-principles…

Two-dimensional (2D) half-metallic materials are highly desirable for nanoscale spintronic applications. Here, we propose a new mechanism that can achieve half-metallicity in 2D ferromagnetic (FM) material with two-layer magnetic atoms by…

The Fe_{x}Co_{1-x}S_{2} system is predicted, on the basis of density functional calculations, to be a half metal for a large range of concentrations. Unlike most known half metals, the half metallicity in this system should be very stable…

Chromium based inverse Heusler compounds of the type Cr2YZ (Y=Co, Fe; Z=Al, Ga, In, Si, Ge, Sn) have been proposed as fully compensated half-metallic ferrimagnets. Such materials are of large interest for spintronics because they combine…

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…

Defect engineering offers an important route to property tuning of nanostructured coatings for advanced applications. Transition metal nitrides, such as CrN, are widely used for their mechanical resilience, but their nitrogen-rich analogue…

In search of the ferromagnetic insulators for spintronic device applications, we have studied the electronic, optical, and magnetic properties ofLa2CrNiO6(LCNO) using the first principle density functional theory (DFT)and monte carlo…

A two-dimensional double-metal oxide MnCoO4 was predicted to be an intrinsic ferromagnetic semiconductor by using density functional theory. The low cleavage energy 0.36 Jm-2, which is similar to that of graphene, indicates that it can be…

By means of first-principles density functional theory calculations, we find that hydrogen-passivated ultrathin silicon nanowires (SiNWs) along [100] direction with symmetrical multiple surface dangling bonds (SDBs) and boron doping can…

First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…

Spintronics is expected as the next-generation technology based on the novel notch of spin degree of freedom of electrons. Half metals, a class of materials which behave as a metal in one spin direction and an insulator in the opposite spin…

Two-dimensional chromium oxide fluoride CrOF sheet was studied based on density functional theory. The investigation indicates that the CrOF sheet is an intrinsic ferromagnetic semiconductor. The calculated low cleavage energy implies that…

A stable polymorph of CrO$_2$ is predicted using PBE+U method. The porous material is isostructural with $\alpha-$MnO$_2$ making it the second transition metal oxide in sparse hollandite group of materials. However, unlike the…

Recent discovery of HfO2-based and nitride-based ferroelectrics that are compatible to the semiconductor manufacturing process have revitalized the field of ferroelectric-based nanoelectronics. Guided by a simple design principle of charge…