285 citations · 523 across the 15 of their papers we have counts for
16 papers
AlterSeeK-Path: Systematic construction of generalized band-structure paths for displaying altermagnetic spin splitting
Yujia Teng, Mesfin Eshete, Andrea Urru +4
Altermagnetic materials exhibit spin splitting in their electronic band structures while maintaining zero net magnetization. However, conventional high-symmetry k-paths generally h…
Systematic display of the spin splitting in band structures of representative altermagnetic crystals
Mesfin Eshete, Yujia Teng, Andrea Urru +4
In this work we demonstrate a novel approach to exhibit the unique spin splitting that is typical of collinear altermagnets. This approach is to plot band structures on Brillouin z…
First-principles finite-size correction schemes for point defects of CuN
Abdul M. Reyes, Sebastian E. Reyes-Lillo, Eduardo Menéndez-Proupin
Point defects play a key role in determining semiconductor properties, such as electrical conductivity and photoluminescence, and often enable functional behavior. Accurate first-p…
Confinement-Driven Exciton Behavior in 2D Halide Perovskites from Dielectric-Dependent Hybrid Methods
Rafael B. Araujo, Mustafa Mahmoud Aboulsaad, Sebastian E. Reyes-Lillo +1
Understanding how dielectric anisotropy governs excitonic behavior in two-dimensional (2D) halide perovskites is critical for predicting and engineering their optoelectronic proper…
High-throughput screening of charge-order-induced ferroelectrics
Jose Cuevas-Medina, Yubo Qi, Natasa Stojic +1
Charge-order-induced ferroelectrics display important technological applications in spintronics devices due to the possibility of magnetoelectric coupling and fast electronic switc…
G-type Antiferromagnetic BiFeO is a Multiferroic -wave Altermagnet
Andrea Urru, Daniel Seleznev, Yujia Teng +3
G-type antiferromagnetic BiFeO is shown to be an altermagnet. We present the band structure using an unconventional scheme designed to highlight the distinctive spin splitting…
Intrinsic inverse band gap versus polarization relation in ferroelectric materials
Nicolás Forero-Correa, Nicolas Varas-Salinas, Tomás M. Castillo +1
Ferroelectric materials have promising applications in solar-energy conversion and electro-optic devices. The internal gradient fields produced by the macroscopic polarization may…
Interfacial proximity and interplay between Kondo and short-range magnetic correlations in heterostructures
Julian Faundez, Leonardo C. Prauchner, Peter S. Riseborough +2
In this work, we investigate the influence of interlayer distance in a heterostructure containing both Kondo effects and short-range magnetic correlations. Our proposed heterostruc…
Emergence of Rashba-/Dresselhaus Effects in Ruddlesden-Popper Halide Perovskites with Octahedral Rotations
Sonja Krach, Nicolás Forera-Correa, Raisa-Ioana Biega +2
Ruddelsden-Popper halide perovskites are highly versatile quasi-two-dimensional energy materials with a wide range of tunable optoelectronic properties. Here we use the all-inorgan…
"Double-path" ferroelectrics and the sign of the piezoelectric response
Yubo Qi, Sebastian E. Reyes-Lillo, Karin M. Rabe
In this work, we propose a class of ferroelectrics (which we denote "double-path" ferroelectrics), characterized by two competing polarization switching paths for which the change…
Antiferroelectric negative capacitance from a structural phase transition in zirconia
Michael Hoffmann, Zheng Wang, Nujhat Tasneem +20
Crystalline materials with broken inversion symmetry can exhibit a spontaneous electric polarization, which originates from a microscopic electric dipole moment. Long-range polar o…
Ferroelectricity in [111]-oriented epitaxially strained SrTiO from first principles
Sebastian E. Reyes-Lillo, Karin M. Rabe, Jeffrey B. Neaton
We use first principles density functional theory calculations to investigate the effect of biaxial strain in the low-temperature structural and ferroelectric properties of [111]-o…
Electric field and strain induced Rashba effect in hybrid halide perovskites
Linn Leppert, Sebastian E. Reyes-Lillo, Jeffrey B. Neaton
Using first principles density functional theory calculations, we show how Rashba-type energy band splitting in the hybrid organic-inorganic halide perovskites APbX (A=CHNH…
Effects of quantum confinement on excited state properties of SrTiO from ab initio many-body perturbation theory
Sebastian E. Reyes-Lillo, Tonatiuh Rangel, Fabien Bruneval +1
The Ruddlesden-Popper (RP) homologous series SrTiO provides a useful template for the study and control of the effects of dimensionality and quantum confinem…
Antiferroelectricity in thin film ZrO2 from first principles
Sebastian E. Reyes-Lillo, Kevin F. Garrity, Karin M. Rabe
Density functional calculations are performed to investigate the experimentally-reported field-induced phase transition in thin-film ZrO2 (J. Muller et al., Nano. Lett. 12, 4318).…
Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3 from first principles
Sebastian E. Reyes-Lillo, Karin M. Rabe
Density functional calculations are performed to study the effect of epitaxial strain on PbZrO3. We find a remarkably small energy difference between the epitaxially strained polar…