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
10 papers · 2 filters
Ternary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials
Xin Gui, Xin Zhao, Zuzanna Sobczak +4
A combination of theoretical calculation and the experimental synthesis to explore the new ternary compound is demonstrated in the Sr-Pt-Bi system. Since Pt-Bi is considered as a n…
FeRh groundstate and martensitic transformation
Nikolai A. Zarkevich, Duane D. Johnson
Cubic B2 FeRh exhibits a metamagnetic transition [(111) antiferromagnet (AFM) to ferromagnet (FM)] around 353 K and remains structurally stable at higher temperatures. However, the…
Ta-Nb-Mo-W refractory high-entropy alloys: anomalous ordering behavior and its intriguing electronic origin
Prashant Singh, A. V. Smirnov, Duane D. Johnson
From electronic-structure-based thermodynamic linear-response, we establish chemical ordering behavior in complex solid solutions versus how Gibbs' space is traversed -- applying i…
Elastic and electronic tuning of magnetoresistance in MoTe
Junjie Yang, Jonathan Colen, Jun Liu +3
Quasi-two dimensional transition metal dichalcogenides (TMD) exhibit dramatic properties that may transform electronic and photonic devices. We report on how the anomalously large…
Design of high-strength refractory complex solid-solution alloys
Prashant Singh, Aayush Sharma, Andrei V. Smirnov +4
Nickel-based superalloys and near-equiatomic high-entropy alloys containing Molybdenum are known for higher temperature strength and corrosion resistance. Yet, complex solid-soluti…
Overcoming the time limitation in Molecular Dynamics simulation of crystal nucleation: a persistent-embryo approach
Yang Sun, Huajing Song, Feng Zhang +5
The crystal nucleation from liquid in most cases is too rare to be accessed within the limited timescales of the conventional molecular dynamics (MD) simulation. Here, we developed…
Magnetocrystalline anisotropy in YCo5 and LaCo5: A choice of correlation parameters and the relativistic effects
Manh Cuong Nguyen, Yongxin Yao, Cai-Zhuang Wang +2
The dependence of the magnetocrystalline anisotropy energy (MAE) of MCo5 (M = Y, La) on the Coulomb correlations and strength of spin orbit (SO) interaction within the GGA + U sche…
Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors
Prashant Singh, Manoj K. Harbola, Duane D. Johnson
This work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (Si3N4) polymorphs via van Leeuwen and Baerends (LB)…
Phonon-Induced Topological Transition to a Type-II Weyl Semimetal
Lin-Lin Wang, Na Hyun Jo, Yun Wu +4
Given the importance of crystal symmetry for the emergence of topological quantum states, we have studied, as exemplified in NbNiTe2, the interplay of crystal symmetry, atomic disp…
Reliable thermodynamic estimators for screening multicaloric materials
Nikolai A. Zarkevich, Duane D. Johnson
Reversible, diffusionless, first-order solid-solid phase transitions accompanied by caloric effects are critical for applications in the solid-state cooling and heat-pumping device…