147 citations · 365 across the 27 of their papers we have counts for
28 papers
Reliability of AI/ML Computational Searches for Magnetic Materials: Databases, Validation, and Synthesizability
Vladimir Antropov, Subhadip Pradhan, Kirill D. Belashchenko
The rapid growth of AI/ML methods for materials discovery has increased the importance of the quality, physical completeness, and information content of computational databases. We…
First-Principles Study of Magnetism, Electronic Structure, and Bonding in Nb-Mn-Ge Kagome Compounds
Wei-Shen Tee, Shiya Chen, Weiyi Xia +3
In this work, we systematically investigate the magnetic ground states, electronic structures, and bonding characteristics of the computationally predicted stable NbMn6Ge6, NbMn6Ge…
Emergent Noncollinearity and Near-Degenerate Magnetic Superlattices in AT6X6 Kagome Metals
Weiyi Xia, Wei-Shen Tee, Peter Minch +3
Ferromagnetic AT6X6 Kagome compounds are a popular class of systems in which quantum magnetism with topological features has been observed. These systems allow easy chemical substi…
High-throughput identification of ferromagnetic Kagome candidates in the AT6X4 and AT6X5 families
Shiya Chen, Vladimir Antropov, Yang Sun
We present a systematic high-throughput density-functional theory study of the thermodynamic stability, collinear magnetic ground states, and electronic structures of layered kagom…
Antiferromagnetic Phases in Zr-Fe-Ge Kagome Systems
Peter Minch, Shiya Chen, Weiyi Xia +4
A wide variety of chemical substitutions in ferromagnetic Kagome systems can lead to diverse magnetic phases with electronic structures suitable for topological or quantum material…
Fragile electron-phonon superconductivity in MnB4 under pressure
Renhai Wang, Shiya Chen, Feng Zheng +7
The origin of pressure-induced superconductivity in MnB4 remains unclear. Here we show that it can be explained by electron-phonon coupling once the structural space is mapped usin…
Key Role of Charge Disproportionation in Monoclinic Semiconducting FePO, a Room-Temperature d-Wave Altermagnet Candidate
Zhen Zhang, Mohd Anas, Andrey Kutepov +2
-FePO is an emerging room-temperature d-wave altermagnet featuring quasi-one-dimensional crystal and magnetic structures, orthogonal transport channels for opposite spin…
Computational prediction of ferromagnetic AT6X6 kagome compounds
Shiya Chen, Zhen Zhang, Vladimir Antropov +1
We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome AT6X…
Prediction of Li3Fe8B8 compound with rapid one-dimensional ion diffusion channels
Shiya Chen, Paul Oftedahl, Zhen Zhang +7
Using a computational crystal structure search in the Li-Fe-B ternary system, we predict a stable phase of Li3Fe8B8, featuring 1D channels that enable rapid Li-ion transport. Ab in…
Discovery and Synthesis of a Family of Boride Altermagnets
Zhen Zhang, Eranga H. Gamage, Genevieve Amobi +6
Borides are a rich material family. To push the boundaries of borides' properties and applications into broader fields, we have conducted systematic theoretical and experimental se…
Competing Magnetic Phases in Li-Fe-Ge Kagome Systems
Zhen Zhang, Kirill D. Belashchenko, Xiaoyi Su +4
Competing interlayer magnetic interactions in kagome magnets can lead to diverse magnetic phases, which enable various promising topological or quantum material properties. Here, t…
The electronic structure, crystal fields, and magnetic anisotropy in RECo magnets
Zhen Zhang, Andrey Kutepov, Leonid Pourovskii +1
The current progress in describing rare-earth-based magnets' electronic structure and magnetic properties is discussed. We use several currently popular electronic structure method…
High-Throughput Studies of Novel Magnetic Materials in Borides
Zhen Zhang, Kirill D. Belashchenko, Vladimir Antropov
Borides are a versatile material family with various properties for valuable applications. Conventional magnetism, such as ferromagnetism and antiferromagnetism in borides, have be…
Theory meets experiment: insights into structure and magnetic properties of FeNiB alloy
Gourab Bhaskar, Zhen Zhang, Yaroslav Mudryk +3
We studied the structural and magnetic properties of the solid solution FeNiB through theoretical and experimental approaches. Powder X-ray diffraction, X-ray Pair Di…
Computational electron-phonon superconductivity: from theoretical physics to material science
Shiya Chen, Feng Zheng, Zhen Zhang +4
The search for room-temperature superconductors is a major challenge in modern physics. The discovery of copper-oxide superconductors in 1986 brought hope but also revealed complex…
Giant magnetic anisotropy of Pb atoms in 3d-based magnets
Weiyi Xia, Cai-Zhuang Wang, Vladimir Antropov
Electronic structure analysis is performed to study the properties of several Pb-containing 3d-intermetallics. Our study reveals that binary metastable Co3Pb and Fe3Pb intermetalli…
Unveiling a Family of Dimerized Quantum Magnets in Ternary Metal Borides
Zhen Zhang, Andrew P. Porter, Yang Sun +6
Dimerized quantum magnets are exotic crystalline materials where Bose-Einstein condensation of magnetic excitations can happen. However, known dimerized quantum magnets are limited…
Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH octahedra
Feng Zheng, Zhen Zhang, Shunqing Wu +7
Exploring high-temperature superconducting (high-) material at ambient pressure holds immense significance for physics, chemistry, and materials science. In this study, we per…
Coexistence of low and high spin states in LaCoPb
Weiyi Xia, Vladimir Antropov, Yongxin Yao +1
The electronic structure and magnetic properties of a newly predicted stable ternary compound LaCoPb are studied using electronic structure analysis. The ground…
High-throughput screening for boride superconductors
Shiya Chen, Zepeng Wu, Zhen Zhang +4
A high-throughput screening using density functional calculations is performed to search for stable boride superconductors from the existing materials database. The workflow employ…
Ab initio description of bcc iron with correlation matrix renormalization theory
Jun Liu, Yongxin Yao, Vladimir Antropov +2
We applied the ab initio spin-polarized Correlation Matrix Renormalization Theory (CMRT) to the ferromagnetic state of the bulk BCC iron. We showed that it was capable of reproduci…
Prediction of superconductivity in metallic boron-carbon compounds from 0 to 100 GPa by high-throughput screening
Feng Zheng, Yang Sun, Renhai Wang +7
Boron carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng et al., Phys. Rev. B 107, 014508 (2023)], we identified a new conventional su…
Prediction of Van Hove singularity systems in ternary borides
Yang Sun, Zhen Zhang, Andrew P Porter +3
A computational search for stable structures among both and phases of ternary ATB4 borides (A= Mg, Ca, Sr, Ba, Al, Ga, and Zn, T is 3d or 4d transition elements) has been p…
Magnetic anisotropic effects and electronic correlations in MnBi ferromagnet
V. P. Antropov, V. N. Antonov, L. V. Bekenov +2
The electronic structure and numerous magnetic properties of MnBi magnetic systems are investigated using local spin density approximation (LSDA) with on-cite Coulomb correlations…