arXiv subjects

Aiqin Yang

Publications and source records attributed to Aiqin Yang.

8 recordsLinked to original sources

arXiv2025

Accelerating discovery of infrared nonlinear optical materials with large shift current via high-throughput screening

Discovering nonlinear optical (NLO) materials with strong shift current response, particularly in the infrared (IR) regime, is essential for next-generation optoelectronics yet remains highly challenging in both experiments and theory, which still largely relies on case by case studies. Here, we employ a high-throughput screening strategy, applying a multi-step filter to the Materials Project database (>154,000 materials), which yielded 2,519 candidate materials for detailed first-principle evaluation. From these calculations, we identify 32 NLO materials with strong shift current response ($\sigma$ > 100 $\mu A/V^2$). Our work reveals that layered structures with $C_{3v}$ symmetry and heavy $p$-block elements (e.g. Te, Sb) exhibit apparent superiority in enhancing shift current. More importantly, 9 of these compounds show shift current response peaks in the IR region, with the strongest reaching 616 $\mu A/V^2$, holding significant application potential in fields such as IR photodetection, sensing, and energy harvesting. Beyond identifying promising candidates, this work establishes a comprehensive and high-quality first-principles dataset for NLO response, providing a solid foundation for future AI-driven screening and accelerated discovery of high-performance NLO materials, as demonstrated by a prototype machine-learning application.

cond-mat.mtrl-sci↗

arXiv2024

Phonon-mediated superconductivity in transition-metal trioxides XO3 (X = Ru, Re, Os, Ir, Pt) under pressure

A recent experiment by Shan {\it et al} [arXiv:2304.09011] found that rhenium trioxide ReO$_3$, a simple metal at the ambient pressure, becomes superconducting with a transition temperature as high as 17 K at 30 GPa. In this paper, we analyze the electron-phonon origin of superconductivity in rhombohedral ReO$_3$ in detail. In addition, we also conduct a high-throughout screening of isostructural transition-metal trioxides XO$_3$ in searching for potential pressure-induced superconductors. Totally twenty-eight XO$_3$ compounds have been studied, in which four candidates RuO$_3$, OsO$_3$, IrO$_3$ and PtO$_3$ are predicted superconducting with the transition temperatures of 26.4, 30.3, 0.9 and 2.8 K at 30 GPa, respectively. Both IrO$_3$ and PtO$_3$ stay superconducting even at the ambient pressure. In ReO$_3$, RuO$_3, $OsO$_3$ and IrO$_3$, the conduction electrons around the Fermi level are dominantly from the X-d and the O-2p orbitals, and their electron-phonon coupling originates from the lattice dynamics of both the heavier transition-metal-atom and the oxygen-atom. Inclusion of spin-orbital coupling would mildly suppress the transition temperatures of these transition-metal trioxide superconductors except RuO$_3$.

cond-mat.supr-con↗

arXiv2024

Modulation of the Octahedral Structure and Potential Superconductivity of La$_3$Ni$_2$O$_7$ through Strain Engineering

The recent transport measurement of La$_3$Ni$_2$O$_7$ uncover a "right-triangle" shape of the superconducting dome in the pressure-temperature (P-T) phase diagram. Motivated by this, we perform theoretical first-principles studies of La$_3$Ni$_2$O$_7$ with the pressure ranging from 0 to 100 GPa. Notably, we reveal a pressure dependence of the Ni-$d_{z^2}$ electron density at the Fermi energy ($n_z^{EF}$) that highly coincides with such shape. On this basis, we further explore the electronic structure under uniaxial stress. By tracking the stress response of $n_z^{EF}$, we propose that superconductivity can be achieved by applying only about 2 GPa of compression along the c axis. The idea is further exemplified from the perspectives of lattice distortion, band structure, Fermi surface and superconducting phase coherence. We also discuss the possible charge modulation under the stress and provide an insight to the relation between n_z^EF and the superconducting Tc in La$_3$Ni$_2$O$_7$ system. Our study provides a helpful guide to the future experiment.

cond-mat.supr-con↗

arXiv2024

Discovery of superconductivity in technetium-borides at moderate pressures

Advances in theoretical calculations boosted the searches for high temperature superconductors, such as sulfur hydrides and rare-earth polyhydrides. However, the required extremely high pressures for stabilizing these superconductors handicapped further implementations. Based upon thorough structural searches, we identified series of unprecedented superconducting technetium-borides at moderate pressures, including TcB (P6$_3$/mmc) with superconducting transition temperature $T_{\text{c}}$ = 20.2 K at ambient pressure and TcB$_2$ (P6/mmm) with $T_{\text{c}}$ = 23.1 K at 20 GPa. Superconductivity in these technetium-borides mainly originates from the coupling between the low frequency vibrations of technetium-atoms and the dominant technetium-4d electrons at the Fermi level. Our works therefore present a fresh group in the family of superconducting borides, whose diversified crystal structures suggest rich possibilities in discovery of other superconducting transition-metal-borides.

cond-mat.supr-con↗

arXiv2023

Crystal structures and high-temperature superconductivity in molybdenum-hydrogen binary system under high pressure

Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable structures has been derived. Besides all previously discovered superconducting molybdenum hydrides, we also identified series of thermodynamically metastable superconducting structures, including I4/mmm-Mo$_3$H$_{14}$, I4cm-MoH$_9$, P4/nmm-MoH$_{10}$ and P42$_1$2-MoH$_{10}$, with the superconducting transition temperatures from 55 to 126 K at 300 GPa. In these superconducting molybdenum hydrides, vibrations of the Mo-atoms contributes significantly to the electron-phonon coupling and the superconducting transition temperature, in complementary to the contributions by the vibrations of the H-atoms. Our works highlight the importance of compounds with non-integer composition ratio and metastable states in material searches, for example the potential high temperature superconductors.

cond-mat.supr-con↗

arXiv2023

A first-principles investigation of the origin of superconductivity in TlBi$_2$

The intermetallic compound TlBi$_2$ crystallizes in the MgB$_2$ structure and becomes superconducting below 6.2 K. Considering that both Tl and Bi have heavy atomic masses, it is puzzling why TlBi$_2$ is a conventional phonon-mediated superconductor. We have performed comprehensive first-principles calculations of the electronic structures, the phonon dispersions and the electron-phonon couplings for TlBi$_2$. The $6p$ orbitals of bismuth dominate over the states near the Fermi level, forming strong intra-layer $p_{x/y}$ and inter-layer $p_z$ $σ$ bonds which is known to have strong electron-phonon coupling. In addition, the large spin-orbit coupling interaction in TlBi$_2$ increases its electron-phonon coupling constant significantly. As a result, TlBi$_2$, with a logarithmic phonon frequency average one tenth that of MgB$_2$, is a phonon-mediated superconductor.

cond-mat.supr-con↗

arXiv2023

Leading components and pressure-induced color changes in N-doped lutetium hydride

Recent experimental study by Dias {\it et al.} claims to have discovered room-temperature superconductivity in lutetium-nitrogen-hydrogen system at 1 GPa [Nature 615, 244 (2023)], which sheds light on the long-held dream of ambient superconductivity. However, all follow-up experiments found no evidence of superconductivity. The compositions and the crystal structures of the lutetium-nitrogen-hydrogen system remain unknown. By employing the density functional theory based structure prediction algorithm, we suggest that in lutetium-nitrogen-hydrogen the major component is LuH$_2$ (Fm$\bar{3}$m), together with minor LuN (Fm$\bar{3}$m). The blue LuH$_2$ at ambient pressure will turn into purple and red color at higher pressures, possibly accompanied by the formation of vacancies at hydrogen-sites. In LuH$_2$ and LuN, the density of states at the Fermi level is dominated by the Lu-5d orbitals, while those from hydrogen and nitrogen are very small, leading to the absence of superconductivity in these two compounds. Nitrogen-doping to LuH$_2$ fails to enhance the superconductivity as well. In this work, we identify the leading components in N-doped lutetium hydride, explain its intriguing color changes under pressure, and elucidate why superconductivity is absent in the follow-up experiments.

cond-mat.supr-con↗

arXiv2021

Metallic nature and site-selective magnetic collapse in iron oxide Fe4O5 at the extreme conditions of Earth's deep interior

Properties of iron oxides at the extreme conditions are of essential importance in condensed matter physics and Geophysics. The recent discovery of a new type of iron oxide, Fe4O5, at high pressure and high temperature of Earth's deep interior attracts great interests. In this paper, we report the electronic structure and the magnetic properties of Fe4O5 predicted by the density functional theory plus dynamic mean field theory (DFT+DMFT) approach. We find that Fe4O5 stays metallic from ambient pressure to high pressure. The magnetic moments of iron atoms at the three different crystallographic positions of Fe4O5 undergo position-dependent collapse as being compressed. Such site-selective magnetic moment collapse originates from the shift of energy levels and the consequent charge transfer among the Fe-3d orbits under compression.

cond-mat.str-el↗