940 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Ames National LaboratoryUS155 papers
- Iowa State UniversityUS152 papers
- Argonne National LaboratoryUS49 papers
- University of GlasgowGB49 papers
- University of OxfordGB49 papers
- Sapienza University of RomeIT46 papers
- The Ohio State UniversityUS46 papers
- University College LondonGB45 papers
- University of Wisconsin–MadisonUS43 papers
- Lomonosov Moscow State UniversityRU40 papers
- University of BonnDE32 papers
- University of California, Santa CruzUS32 papers
12 papers · 2 filters
Structure stability and magnetism in graphene impurity complexes with embedded V and Nb atoms
Jyoti Thakur, Manish K. Kashyap, Hardev S. Saini +1
First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is ver…
Better Band Gaps with Asymptotically Corrected Local Exchange Potentials
Prashant Singh, Manoj K. Harbola, M. Hemanadhan +2
We formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [Phys. Rev. A 49, 2421 (1994)] that enforces the…
Electronic structure, magnetism and antisite disorder in CoFeCrGe and CoMnCrAl quaternary Heusler alloys
Enamullah, Y. Venkateswara, Sachin Gupta +4
We present a combined theoretical and experimental study of two quaternary Heusler alloys CoFeCrGe (CFCG) and CoMnCrAl (CMCA), promising candidates for spintronics applications. Ma…
Electronic and optical properties of novel carbon allotropes
Zhanyu Wang, R. J. Zhang, Y. X. Zheng +7
The phonon properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were explored…
Complex magnetism of lanthanide intermetallics unravelled
L. Petit, D. Paudyal, Y. Mudryk +6
We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab-initio electronic structure theory which includes d…
Magnetically induced phonon splitting in ACrO spinels from first principles
Aleksander L. Wysocki, Turan Birol
We study the magnetically-induced phonon splitting in cubic ACrO (A=Mg, Zn, Cd, Hg) spinels from first principles, and demonstrate that the sign of the splitting, which is…
Structural and ferromagnetic properties of an orthorhombic phase of MnBi stabilized with Rh additions
Valentin Taufour, Srinivasa Thimmaiah, Stephen March +6
The article addresses the possibility of alloy elements in MnBi which may modify the thermodynamic stability of the NiAs-type structure without significantly degrading the magnetic…
Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure
N. A. Zarkevich, D. D. Johnson
We extend the solid-state nudged elastic band method to handle a non-conserved order parameter - in particular, magnetization, that couples to volume and leads to many observed eff…
Spin-fluctuation mechanism of anomalous temperature dependence of magnetocrystalline anisotropy in itinerant magnets
Ivan A. Zhuravlev, Vladimir P. Antropov, Kirill D. Belashchenko
The origins of the anomalous temperature dependence of magnetocrystalline anisotropy in (FeCo)B alloys are elucidated using first-principles calculations within…
Band-filling effect on magnetic anisotropy using a Green's function method
Liqin Ke, Mark van Schilfgaarde
We use an analytical model to describe the magnetocrystalline anisotropy energy (MAE) in solids as a function of band filling. The MAE is evaluated in second-order perturbation the…
Origin of the spin reorientation transitions in (FeCo)B alloys
Kirill D. Belashchenko, Liqin Ke, Markus Däne +7
Low-temperature measurements of the magnetocrystalline anisotropy energy in (FeCo)B alloys are reported, and the origin of this anisotropy is elucidated usi…
Unconventional phase selection in high-driven systems: A complex metastable structure prevails over simple stable phases
Zhuo Ye, Feng Zhang, Yang Sun +9
Phase selection in deeply undercooled liquids and devitrified glasses during heating involves complex interplay between the barriers to nucleation and the ability for these nuclei…