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10 papers · 2 filters
Understanding the origin of bandgap problem in transition and post-transition metal oxides
Hengxin Tan, Haitao Liu, Yuanchang Li +2
Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-tr…
Rethinking Interphase Representations for Modeling Viscoelastic Properties for Polymer Nanocomposites
Xiaolin Li, Min Zhang, Yixing Wang +4
Numerical modeling of viscoelastic properties is critical to developing the structure-property relationship of polymer nanocomposites. While it is recognized that the altered polym…
Half Excitonic Insulator: A Single-Spin Bose-Einstein Condensate
Zeyu Jiang, Yuanchang Li, Wenhui Duan +1
First-principles calculations reveal an unusual electronic state (dubbed as half excitonic insulator) in monolayer 1T-MX2 (M = Co, Ni and X = Cl, Br). Its one spin channel has a ma…
Realizing intrinsic excitonic insulator by decoupling exciton binding energy from the minimum band gap
Zeyu Jiang, Yuanchang Li, Shengbai Zhang +1
Direct-gap materials hold promises for excitonic insulator. In contrast to indirect-gap materials, here the difficulty to distinguish from a Peierls charge density wave is circumve…
Effect of Cobalt Content on the Electrochemical Properties and Structural Stability of NCA Type Cathode Materials
Kamalika Ghatak, Swastik Basu, Tridip Das +2
At present, the most common type of cathode materials, NCA [Li_(1-x)Ni_(0.80)Co_(0.15)Al_(0.05)O_(2), x = 0 to 1], have a very high concentration of cobalt. Since cobalt is toxic a…
New optimization scheme to obtain interaction potentials for oxide glasses
Siddharth Sundararaman, Liping Huang, Simona Ispas +1
We propose a new scheme to parameterize effective potentials that can be used to simulate atomic systems such as oxide glasses. As input data for the optimization, we use the radia…