arXiv subjects

Tianxiao Liang

Publications and source records attributed to Tianxiao Liang.

4 recordsLinked to original sources

arXiv2026

Resolving the Magnetic Ground-State Controversy in RuO2 through A Flat Magnetic Energy Landscape

Rutile RuO2 is a prominent candidate for altermagnetism, yet its magnetic ground state remains highly controversial, with experiments reporting either a nonmagnetic state or altermagnetic order. Here, we develop a generalized environment-dependent spin-lattice framework that unifies localized Heisenberg exchange, itinerant Stoner magnetism via Landau spin fluctuations, and spin-orbit-coupling-mediated spin-lattice interactions. Parameterized from a high-throughput first-principles database using machine-learning and solved by large-scale Monte Carlo simulations, the framework reveals an exceptionally flat magnetic energy landscape in RuO2, where the nonmagnetic state lies nearly degenerate with multiple altermagnetic configurations. We find that material perturbations, exemplified by intrinsic defects, select distinct magnetic ground states primarily by modifying the localized Heisenberg exchange, with perturbation-induced itinerant Stoner polarization provides an essential secondary contribution. Spin-orbit coupling controls the orientation and stability of the Néel vector, but does not determine the emergence of long-range magnetic order. These results provide a unified explanation for the conflicting experimental observations and establish a general microscopic framework for understanding how material perturbations select competing magnetic ground states in systems with nearly flat magnetic energy landscapes.

cond-mat.str-el↗

arXiv2020

New Phase Transition of Lanthanum at High Pressure

Lanthanum (La), the first member of the rare-earth elements, recently aroused strong interest due to its unique superhydride with superconducting properties. Although there is much theoretical and experimental work about phase transitions and superconductivity in metallic La, we got a new body-centred tetragonal ($bct$) phase in metallic La with space group $I4/mmm$ at $190$ GPa exchanging from face-centered cubic ($fcc$) phase in previous work, which expanded the phase transition sequence. The $bct$ phase shows an abnormal packing way that turned to non-closed packing at high pressure. And more detailed properties of the new phase are discussed.

cond-mat.mtrl-sci↗

arXiv2020

Superionic State Discovered in Ternary Hypervalent Silicon Hydrides via Sodium inside the Earth

Superionic states are phases of matters that can simultaneously exhibit some of the properties of a fluid and of a solid. Superionic states of ice, H$_{3}$O, He-H$_{2}$O or He-NH$_{3}$ compounds have been reported in previous works. Silicon, sodium, and hydrogen are abundant elements inside the earth. Here, we use ab initio calculations to show that, at extreme conditions inside the earth, Na, Si, and H can form many hypervalent compounds that some of them can exist every close to ambient pressure, and surprisingly a previously unknown type of superionic state of $P\overline3m1 - $Na$_{2}$SiH$_{6}$ can form as well. Our work focused on new superionic state of Na$_{2}$SiH$_{6}$, and the results also reveal several different hypervalent Si-H anions discovered, which are different from individual SiH$_{5}^{\,-}$ and octahedral SiH$_{6}^{\,2-}$ in previous research of ternary alkali hypervalent silicon hydrides. Our work provides some advice on further investigations on potential ternary hydrides inside the earth.

cond-mat.mtrl-sci↗

arXiv2020

Ternary Hypervalent Silicon Hydrides via Lithium at High Pressure

Hydrogen is rarely observed as ligand in hypervalent species, however, we find that high-pressure hydrogenation may stabilise hypervalent hydrogen-rich materials. Focussing on ternary silicon hydrides via lithium doping, we find anions composed of hypervalent silicon with H ligands formed under high pressure. Our results reveal two new hypervalent anions: layered-SiH$_{5}^{-}$ and tricapped trigonal prismatic SiH$_{6}^{2-}$. These differ from octahedral SiH$_{6}^{2-}$ described in earlier studies. In addition, there are further hydrogen-rich structures Li$_{3}$SiH$_{10}$ and Li$_{2}$SiH$_{6+δ}$ which may be stabilised at high pressure. Our work provides pointers to future investigations on hydrogen-rich materials.

cond-mat.mtrl-sci↗