材料科学
The emergence of a long-range magnetic order in the atomically thin, two-dimensional (2D) limit has long remained a fundamental question in condensed matter physics. The advent of exfoliable van der Waals (vdW) materials, particularly…
The selection of stacking order in a broad range of close-packed polymorphic materials remains a challenging enigma. Using in situ cryogenic transmission electron microscopy, we uncover the atomistic mechanisms governing the vapour…
The mixing of organic cations represents yet another direction to explore in the field of chiral organic-inorganic hybrid metal halides (OIHMH). Here, we perform structural optimizations, electronic structures, and non-linear optical (NLO)…
It is unambiguously demonstrated that the low temperature magnon specific heat in a ferromagnet varies as T$^{3/2}$ and the magnon thermal conductivity, due to T$^{1/2}$ - dependent effective velocity of magnons, as T$^{2}$. The…
Interface chemistry and defect formation in MoS2 thin films grown on single crystal substrates critically determine the electronic structure of MoS2 and thus can strongly modify material functionality relevant for many applications,…
The development of efficient and stable intermediate-temperature solid oxide fuel cells (SOFCs) necessitates high-performance cathode materials that are cobalt-free, cost-effective, and compatible with proton-conducting electrolytes. While…
Atomically thin metallenes have emerged as a new member of the two-dimensional (2D) materials family. Recent experimental realization of metallenes in the {\AA}ngstr\"om limit has further intensified interest in this class of 2D materials.…
High-throughput powder X-ray diffraction (XRD) simulations are a key prerequisite for generating large datasets used in the development of machine-learning models for XRD-based materials analysis. However, the widely used pymatgen powder…
Understanding how low-dimensional ferroelectrics respond to ultrafast excitation at nanoscales is essential for controlling energy flow and mechanical functionality in next-generation polar devices, yet the nanoscopic structural response to…
We present the thermopower of EuCd2P2, a material which exhibits a large resistivity peak with significant magnetic field dependence in the temperature range of 10-25 K. In the same region we observe a highly unusual behavior of the…
Material scientists and condensed matter physicists have long been divided on the issue of choosing the conceptual framework for explaining why open-shell transition-metal oxides tend to be insulators, whereas otherwise successful theories…
Two-dimensional (2D) materials, such as graphene, transition metal dichalcogenides (TMDs), and hBN, exhibit intriguing properties that are sensitive to their atomic-scale structures and can be further enriched through van der Waals (vdW)…
Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and…
High-quality dielectric films are essential for fabricating advanced electronic devices, but their direct deposition often degrades the films and their underlying interfaces, which compromises device performance, especially on sensitive or…
Aluminum scandium nitride (AlScN) is a promising barrier material for gallium nitride (GaN)-based transistors for the next generation of radio-frequency electronic devices. In this work, we examine the transport properties of two…
Alloying compound AX with another compound BX is widely used to tune material properties. For disordered alloys, due to the lack of periodicity, it has been challenging to calculate and study their material properties. Special quasi-random…
Compounds containing Ag$^{2+}$ ion with 4d$^9$ configuration will cause significant Jahn-Teller distortions and orbital ordering. Such orbital order is closely related to the magnetic coupling, according to Goodenough-Kanamori Ruels. Our…
This research establishes a systematic, high-throughput computational framework for designing radiation-resistant, dilute ternary copper-based alloys by addition of solutes that bind to vacancies and reduce their mobility, thus promoting…
Two-dimensional(2D) multiferroic materials hold significant promise for advancing the miniaturization and integration of nanodevices. In this study, we demonstrate that 2D bilayer ScI2, which exhibits ferromagnetic(FM) ordering within each…
High-performance, low-power transistors are core components of advanced integrated circuits, and the ultimate limitation of Moore's law has made the search for new alternative pathways an urgent priority. Two-dimensional (2D) materials have…