Quantum computation of silicon electronic band structure.

Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers, even before the era of quantum computing fully arrives. Strong research efforts have been recently made to obtain minimal depth quantum circuits which could accurately represent chemical systems. Here, we show that unprecedented methods used in quantum chemistry, designed to simulate molecules on quantum processors, can be extended to calculate properties of periodic solids.

High-Throughput Computational Search for Half-Metallic Oxides.

Half metals are a peculiar class of ferromagnets that have a metallic density of states at the Fermi level in one spin channel and simultaneous semiconducting or insulating properties in the opposite one. Even though they are very desirable for spintronics applications, identification of robust half-metallic materials is by no means an easy task. Because their unusual electronic structures emerge from subtleties in the hybridization of the orbitals, there is no simple rule which permits to select a priori suitable candidate materials.

Ferroelectric Control of the Spin Texture in GeTe.

The electric and nonvolatile control of the spin texture in semiconductors would represent a fundamental step toward novel electronic devices combining memory and computing functionalities. Recently, GeTe has been theoretically proposed as the father compound of a new class of materials, namely ferroelectric Rashba semiconductors. They display bulk bands with giant Rashba-like splitting due to the inversion symmetry breaking arising from the ferroelectric polarization, thus allowing for the ferroelectric control of the spin.

Unveiling the pentagonal nature of perfectly aligned single-and double-strand Si nano-ribbons on Ag(110).

Carbon and silicon pentagonal low-dimensional structures attract a great interest as they may lead to new exotic phenomena such as topologically protected phases or increased spin-orbit effects. However, no pure pentagonal phase has yet been realized for any of them. Here we unveil through extensive density functional theory calculations and scanning tunnelling microscope simulations, confronted to key experimental facts, the hidden pentagonal nature of single- and double-strand chiral Si nano-ribbons perfectly aligned on Ag(110) surfaces whose structure has remained elusive for over a decade.