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Ferromagnetic half-metallicity in YBaCo2O6 and spin-states driven metal-insulator transition
Wentao Hu, Ke Yang, Xuan Wen +1
Cobaltates have rich spin-states and diverse properties. Using spin-state pictures and firstprinciples calculations, here we study the electronic structure and magnetism of the mix…
2D hybrid CrCl2(N2C4H4)2 with tunable ferromagnetic half-metallicity
Wentao Hu, Ke Yang, Alessandro Stroppa +2
Two-dimensional ferromagnetic (2D FM) half-metal holds great potential for quantum magnetoelectronics and spintronic devices. Here, using density functional calculations and magnet…
Two-dimensional ferromagnetic semiconductor VBr3 with tunable anisotropy
Lu Liu, Ke Yang, Guangyu Wang +1
Two-dimensional (2D) ferromagnets (FMs) have attracted widespread attention due to their prospects in spintronic applications. Here we explore the electronic structure and magnetic…
VI3: a 2D Ising ferromagnet
Ke Yang, Fengren Fan, Hongbo Wang +2
Two-dimensional (2D) magnetic materials are of great current interest for their promising applications in spintronics. Here we propose the van der Waals (vdW) material VI3 to be a…
Strain-tunable van der Waals interactions in few-layer black phosphorus
Shenyang Huang, Guowei Zhang, Fengren Fan +6
Interlayer interactions in 2D materials, also known as van der Waals (vdWs) interactions, play a critical role in the physical properties of layered materials. It is fascinating to…
Possible High TC Layered Ferromagnetic Insulator Sr2NiRuO4: An ab initio Study
Ke Yang, Feng-Ren Fan, Alessandro Stroppa +1
Magnetic insulators are often antiferromagnetic (AFM) and layered AFM compounds usually show low ordering temperature. On the other hand, layered ferromagnetic (FM) insulators with…
Giant magnetic anisotropy of Co, Ru, and Os adatoms on MgO (001) surface
Xuedong Ou, Hongbo Wang, Fengren Fan +2
Large magnetic anisotropy energy (MAE) is desirable and critical for nanoscale magnetic devices. Here, using ligand-field level diagrams and density functional calculations, we wel…
Black phosphorus field-effect transistors
Likai Li, Yijun Yu, Guo Jun Ye +6
Two-dimensional crystals have emerged as a new class of materials with novel properties that may impact future technologies. Experimentally identifying and characterizing new funct…
Is N-doped SrO magnetic? A first-principles view
Hua Wu
N-doped SrO seems to be one of the model systems for d^0 magnetism, in which magnetism (or ideally, ferromagnetism) was ascribed to the localized N 2p spins mediated by delocalized…
Magnetism in C or N-doped MgO and ZnO: density-functional study of impurity pairs
Hua Wu, Alessandro Stroppa, Sung Sakong +3
It is shown that substitution of C or N for O recently proposed as a way to create ferromagnetism in otherwise nonmagnetic oxide insulators is curtailed by formation of impurity pa…
Ising magnetism and ferroelectricity in CaCoMnO
Hua Wu, T. Burnus, Z. Hu +7
The origin of both the Ising chain magnetism and ferroelectricity in CaCoMnO is studied by electronic structure calculations and x-ray absorption spectroscopy…
Density-functional theory study of half-metallic heterostructures: interstitial Mn in Si
Hua Wu, Peter Kratzer, Matthias Scheffler
Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer -doping of {\em interstitial} Mn (Mn$_{\math…
First-principles study of thin magnetic transition-metal silicide films on Si(001)
Hua Wu, Peter Kratzer, Matthias Scheffler
In order to combine silicon technology with the functionality of magnetic systems, a number of ferromagnetic (FM) materials have been suggested for the fabrication of metal/semicon…
Magnetic influence on the frequency of the soft-phonon mode in the incipient ferroelectric EuTiO3
Qing Jiang, Hua Wu
The dielectric constant of the incipient ferroelectric EuTiO exhibits a sharp decrease at about 5.5K, at which temperature antiferromagnetic ordering of the Eu spins simultaneo…