8 papers · 1 filter
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…
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…
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…