14 papers
Generative Discovery of Magnetic Insulators under Competing Physical Constraints
Qiulin Zeng, Tahiya Chowdhury, Md Shafayat Hossain
Discovering materials that must simultaneously satisfy multiple competing constraints remains a central challenge in computational materials design, particularly in data-scarce reg…
Expanding the extreme-k dielectric materials space through physics-validated generative reasoning
Hossain Hridoy, Tahiya Chowdhury, Md Shafayat Hossain
The most technologically consequential materials are often the rarest: they occupy narrow regions of chemical space, obey competing physical constraints, and appear only sparsely i…
Phonon Signatures of Near-Room-Temperature Phase Transition in Quasi-One-Dimensional Bi4I4 Topological van der Waals Material
Nidhish Thiruthukkal Puthenveettil, Topojit Debnath, Clayton Mantz +7
The quasi-one-dimensional material Bi4I4 hosts two crystallographically similar polymorphs that realize distinct topological insulating phases separated by a first-order structural…
Interlayer Charge-density-wave Vector Phase Induced Structural Chirality
Sen Shao, Wei-Chi Chiu, Tao Hou +21
Chiral charge density waves (CDWs) have attracted intense interest due to their exotic quantum properties, yet the microscopic origin of structural chirality emerging from correlat…
Observation of a structurally driven, reversible topological phase transition in a distorted square net material
Xian P. Yang, Chia-Hsiu Hsu, Gokul Acharya +14
Topological materials hold immense promise for exhibiting exotic quantum phenomena, yet achieving controllable topological phase transitions remains challenging. Here, we demonstra…
Wavefunction-Free Approach for Predicting Nonlinear Responses in Weyl Semimetals
Mohammad Yahyavi, Ilya Belopolski, Yuanjun Jin +15
By sidestepping the intractable calculations of many-body wavefunctions, density functional theory (DFT) has revolutionized the prediction of ground states of materials. However, p…