相关论文: A Theoretical Prediction on the Intrinsic Half-Met…
Bare and surface-passivated Fe2N, Co2N, and Ni2N MXene were investigated by using density functional theory. Fe2N(OH)2, Fe2NO2, Co2NO2, Ni2NF2, Ni2N(OH)2, and Ni2NO2 are intrinsic half-metals, while other structures have antiferromagnetic…
One-dimensional Cr2NO2 nanoribbons cutting from the oxygen-passivated Cr2NO2 MXene are investigated by using density functional theory. The wide nanoribbons have ferromagnetic ground states and are half-metals, independent of their…
MXenes are rapidly emerging two-dimensional (2D) materials with thickness, composition, and functionalization-dependent outstanding properties having applications in diverse fields. To disclose nano-spintronic applications of 2D-double…
Two-dimensional transition metal carbides and nitrides (MXenes) are a perspective group of materials with a broad palette of applications. Surface terminations are a product of the MXene preparation, and post-processing can also lead to…
Two-dimensional ferromagnetic (2D FM) half-metal holds great potential for quantum magnetoelectronics and spintronic devices. Here, using density functional calculations and magnetic pictures, we study the electronic structure and magnetic…
Based on the different covalent versus ionic chemical bonding and isoelectronic rutile CrO2, CrNF is proposed starting from ordered rutile derivative structures subjected to full geometry optimizations. The ground state structure defined…
Janus MXenes, a new category of two-dimensional (2D) materials, shows promising potential for advances in optoelectronics, spintronics and nanoelectronics. Our theoretical investigations not only provide interesting insights but also…
Half-metals and spin gapless semiconductors are promising candidates for spintronic applications due to the complete (100%) spin polarization of electrons around the Fermi level. Based on recent experimental and theoretical findings of…
Using first-principles calculations, we explore the possibility of functionalized graphene as high performance two-dimensional spintronics device. Graphene functionalized with O on one side and H on the other side in the chair conformation…
We present results based on local spin density calculations of a computational search for half-metallic (HM) antiferromagnetic (AFM) materials within the class of double perovskite structure oxides LaM'M''O3 that incorporate open shell 3d…
We present electronic structure calculations in combination with local and non-local many-body correlation effects for the half-metallic ferromagnet CrO$_2$. Finite-temperature Dynamical Mean Field Theory results show the existence of…
Two-dimensional (2D) intrinsic magnetic materials with high Curie temperature (Tc) coexisting with 100% spin-polarization are highly desirable for realizing promising spintronic devices. In the present work, the intrinsic magnetism of…
MXenes are 2D transition metal carbides with high potential for overcoming limitations of conventional two-dimensional electronics. In this context, various MXenes have shown magnetic properties suitable for applications in spintronics, yet…
Manganese-based MXenes are promising two-dimensional materials due to the broad palette of their magnetic phases and the possibility of experimental preparation because the corresponding MAX phase was already prepared. Here, we…
The work reports nonmagnetic behavior (0.04 $\mu$B) in two-dimensional (2D) V2C-OF MXene and ferromagnetism in MnO$_2$ adsorbed V2C-OF MXene. The density functional theory (DFT) calculations were carried out to study the magnetic moments of…
Lateral heterostructures of two-dimensional (2D) materials, integrating different phases or materials into a single piece of nanosheet, have attracted intensive research interests in the past few years for high-performance electronic and…
Electronic structure calculations from first-principles are employed to design some new half-metallic fully-compensated ferrimagnets (or as they are widely known half-metallic antiferromagnets) susceptible of finding applications in…
We report an \textit{ab initio} investigation of functionalized and 3$d$-electrons doped Cr$_2$C MXenes. Upon functionalization, the Cr$_2$C becomes chemically, dynamically, and mechanically stable, and it exhibits magnetic semiconducting…
In this study, based on the first-principles calculations, we systematically investigated the electronic and magnetic properties of the transition metal-oxide-incorporated 2D g-C3N4 nanosheet (labeled C3N4-TM-O, TM = Sc-Mn). The results…
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…