337 citations · 713 across the 13 of their papers we have counts for
13 papers
Atomic-scale theory of robust out-of-plane ferroelectricity in ultrathin films
Fengbo Yuan, Yujia Teng, Karin M. Rabe +1
Ferroelectricity in ultrathin films, characterized by robust switchable out-of-plane polarization, is key to next-generation nanoelectronics. Although the macroscopic theory of fer…
Electron Doping Stabilization of Highly-Polar Supertetragonal BaSnO3
Qing Zhang, Karin M. Rabe, Xiaohui Liu
Could electrons stabilize ferroelectric polarization in unpolarized system? Basically, electron doping was thought to be contrary to polarization due to the well-known picture that…
Supertetragonal BaSnO3 induced giant ferroelectricity in SrTiO3/BaSnO3 superlattices
Jing Li, Qing Zhang, Karin M. Rabe +1
Perovskite BaSnO3 has an Sn s-orbital conduction band minimum, which makes it of interest as a transparent-conducting oxide parent compound but also contraindicates the ferroelectr…
Competing phases of HfO from unstable flat phonon bands of an unconventional high-symmetry structure
Yubo Qi, Karin M. Rabe
We carry out first-principles calculations to demonstrate that the complex energy landscape and competing phases of HfO can be understood from the four unstable flat phonon ban…
Stacking-dependent electronic structure of ultrathin perovskite bilayers
Daniel T. Larson, Daniel Bennett, Abduhla Ali +4
Twistronics has received much attention as a new method to manipulate the properties of 2D van der Waals structures by introducing moiré patterns through a relative rotation betwee…
Hydrogen-induced tunable remanent polarization in a perovskite nickelate
Yifan Yuan, Michele Kotiuga, Tae Joon Park +18
Materials with field-tunable polarization are of broad interest to condensed matter sciences and solid-state device technologies. Here, using hydrogen (H) donor doping, we modify t…
Reversal of the lattice structure in SrCoOx epitaxial thin films studied by real-time optical spectroscopy and first-principles calculations
Woo Seok Choi, Hyoungjeen Jeen, Jun Hee Lee +4
Using real-time spectroscopic ellipsometry, we directly observed a reversible lattice and electronic structure evolution in SrCoOx (x = 2.5 - 3) epitaxial thin films. Drastically d…
Multiferroic BiFeO3-BiMnO3 Nanocheckerboard From First Principles
L. Palova, P. Chandra, K. M. Rabe
We present a first principles study of an unusual heterostructure, an atomic-scale checkerboard of BiFeO3-BiMnO3, and compare its properties to the two bulk constituent materials,…
A Microscopic Model of Ferroelectricity in Stress-free PbTiO3 Ultrathin Films
Ph. Ghosez, K. M. Rabe
The ground-state polarization of PbTiO3 thin films is studied using a microscopic effective Hamiltonian with parameters obtained from first-principles calculations. Under short-cir…
Structural Stability of Vacancy-ordered Yb2.75C60
K. M. Rabe, P. H. Citrin
The fcc-based structure of Yb2.75C60 is unique among metal-doped fullerene compounds, exhibiting long-range-ordered vacancies, significantly off-centered divalent Yb cations, and d…
Anomalous effective charges and far IR optical absorption of AlRu from first principles
Serdar Ogut, Karin M. Rabe
For the orthorhombic intermetallic semiconductor AlRu, the bandstructure, valence charge density, zone center optical phonon frequencies, and Born effective charge and electron…
Polymorphism and metastability in NbN: Structural predictions from first principles
S. Ogut, K. M. Rabe
We use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular att…
Band gap and stability in the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf): A first principles study
S. Ogut, K. M. Rabe
The structural stability and electronic properties of the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf) and the closely related Heusler compounds NiSnM are discussed u…