714 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Oak Ridge National LaboratoryUS284 papers
- University of Tennessee at KnoxvilleUS71 papers
- Frantsevich Institute for Problems in Materials ScienceUA39 papers
- Institute of PhysicsPL38 papers
- National Academy of Sciences of UkraineUA35 papers
- Argonne National LaboratoryUS20 papers
- University of FloridaUS16 papers
- Vanderbilt UniversityUS15 papers
- V.E. Lashkaryov Institute of Semiconductor PhysicsUA14 papers
- Chinese Academy of SciencesCN10 papers
- Lawrence Berkeley National LaboratoryUS10 papers
- National Institute of Standards and TechnologyUS9 papers
8 papers · 2 filters
What is the valence of Mn in GaMnN?
Ryky Nelson, Tom Berlijn, Juana Moreno +2
We investigate the current debate on the Mn valence in GaMnN, a diluted magnetic semiconductor (DMSs) with a potentially high Curie temperature. From a first-principles…
Aqueous Proton Transfer Across Single Layer Graphene
Jennifer L. Achtyl, Raymond R. Unocic, Lijun Xu +12
Proton transfer across single layer graphene is associated with large computed energy barriers and is therefore thought to be unfavorable at room temperature unless nanoscale holes…
Magnetism and metal-insulator transition in oxygen deficient SrTiO
Alejandro Lopez-Bezanilla, P. Ganesh, Peter B. Littlewood
First-principles calculations to study the electronic and magnetic properties of bulk, oxygen-deficient SrTiO (STO) under different doping conditions and densities have been co…
Structural Stability and Defect Energetics of ZnO from Diffusion Quantum Monte Carlo
Juan A. Santana, Jaron T. Krogel, Jeongnim Kim +2
We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc inter…
Successes and failures of Hubbard-corrected density functional theory: The case of Mg doped LiCoO
Juan A. Santana, Jeongnim Kim, P. R. C. Kent +1
We have evaluated the successes and failures of the Hubbard-corrected density functional theory (DFT+U) approach to study Mg doping of LiCoO. We computed the effect of the U pa…
Finite size effects in ferroelectric-semiconductor thin films under open-circuited electric boundary conditions
Eugene A. Eliseev, Sergei V. Kalinin, Anna N. Morozovska
General features of finite size effects in the ferroelectric-semiconductor film under open-circuited electric boundary conditions are analyzed using Landau-Ginzburg-Devonshire theo…
Persistent metal-insulator transition at the surface of an oxygen-deficient, epitaxial manganite film
Paul C. Snijders, Min Gao, Hangwen Guo +6
The oxygen stoichiometry has a large influence on the physical and chemical properties of complex oxides. Most of the functionality in e.g. catalysis and electrochemistry depends i…
Humidity effects on tip-induced polarization switching in lithium niobate
Anton V. Ievlev, Anna N. Morozovska, Vladimir Ya. Shur +1
Interest to ferroelectric materials has been increased significantly in last decades due to development of new generation of nonlinear optical and data storage devices. Scanning pr…