544 citations · 813 across the 11 of their papers we have counts for
11 papers
Emergent chirality in a polar meron to skyrmion phase transition
Yu-Tsun Shao, Sujit Das, Zijian Hong +10
Polar skyrmions are predicted to emerge from the interplay of elastic, electrostatic and gradient energies, in contrast to the key role of the anti-symmetric Dzyalozhinskii-Moriya…
Transferring Orbital Angular Momentum to an Electron Beam Reveals Toroidal and Chiral Order
Kayla X. Nguyen, Yi Jiang, Michael C. Cao +13
Orbital angular momentum and torque transfer play central roles in a wide range of magnetic textures and devices including skyrmions and spin-torque electronics(1-4). Analogous top…
SIESTA: recent developments and applications
Alberto García, Nick Papior, Arsalan Akhtar +33
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and…
First-principles study of two-dimensional electron and hole gases at the head-to-head and tail-to-tail 180 domain walls in PbTiO ferroelectric thin films
James Sifuna, Pablo García-Fernández, George S. Manyali +2
We study from first-principles the structural and electronic properties of head-to-head (HH) and tail-to-tail (TT) 180 domain walls in isolated free-standing PbTiO sl…
Comparison of band-fitting and Wannier-based model construction for WSe
James Sifuna, Pablo García-Fernández, George S. Manyali +2
Transition metal dichalcogenide materials are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional opti…
Novel mechanisms to enhance the capacitance beyond the classical limits in capacitors with free-electron-like electrodes
Javier Junquera, Pablo García-Fernández, Massimiliano Stengel
The so-called negative electron compressibility refers to the lowering of the chemical potential of a metallic system when the carrier density increases. This effect has often been…
Theoretical guidelines to create and tune electric skyrmions
M. A. P. Gonçalves, Carlos Escorihuela-Sayalero, Pablo García-Fernández +2
Magnetic skyrmions are mesmerizing spin textures with peculiar topological and dynamical properties, typically the product of competing interactions in ferromagnets, and with great…
Efficient thermoelectric materials using nonmagnetic double perovskites with / band filling
Pablo Villar Arribi, Pablo García-Fernández, Javier Junquera +1
Efficient thermoelectric materials should present large Seebeck coefficient, high electrical conductivity and low thermal conductivity. An enhanced Seebeck coefficient can be obtai…
Second-principles method including electron and lattice degrees of freedom
Pablo García-Fernández, Jacek C. Wojdeł, Jorge Íñiguez +1
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same fo…
Lattice screening of the polar catastrophe and hidden in-plane polarization in KNbO/BaTiO interfaces
Pablo García-Fernández, Pablo Aguado-Puente, Javier Junquera
We have carried out first-principles simulations, based on density functional theory, to obtain the atomic and electronic structure of (001) BaTiO/KNbO interfaces in an…
First-principles modeling of the thermoelectric properties of SrTiO/SrRuO superlattices
Pablo García-Fernández, Marcos Verissimo-Alves, Daniel I. Bilc +2
Using a combination of first-principles simulations, based on the density functional theory and Boltzmann's semiclassical theory, we have calculated the transport and thermoelectri…