127 citations · 222 across the 6 of their papers we have counts for
6 papers
Two-dimensional bimetal-embedded expanded phthalocyanine monolayers: a class of multifunctional materials with fascinating properties
De-Bing Long, Nikolay V. Tkachenko, Qingqing Feng +4
The expanded phthalocyanine (EPc) single-layer sheets with double transition metals (labeled as TM2EPc, TM = Sc-Zn) are predicted to be a new class of two-dimensional (2D) metal-or…
Quantum Davidson Algorithm for Excited States
Nikolay V. Tkachenko, Lukasz Cincio, Alexander I. Boldyrev +3
Excited state properties play a pivotal role in various chemical and physical phenomena, such as charge separation and light emission. However, the primary focus of most existing q…
Novel Strongly Correlated Europium Superhydrides
Dmitrii V. Semenok, Di Zhou, Alexander G. Kvashnin +11
We conducted a joint experimental-theoretical investigation of the high-pressure chemistry of europium polyhydrides at pressures of 86-130 GPa. We discovered several novel magnetic…
Dirac cones in Two-dimensional Borane
Miguel Martinez-Canales, Timur R. Galeev, Alexander I. Boldyrev +1
We introduce two-dimensional borane, a single-layered material of BH stoichiometry, with promising electronic properties. We show that, according to Density Functional Theory calcu…
Two-Dimensional Magnetic Boron
Xiang-Feng Zhou, Artem R. Oganov, Zhenhai Wang +3
We predict a two-dimensional (2D) antiferromagnetic (AFM) boron (designated as M-boron) by using ab initio evolutionary methodology. M-boron is entirely composed of B20 clusters in…
Antiferromagnetic Stabilization in Ti8O12
Xiaohu Yu, Artem R. Oganov, Guangrui Qian +2
Using the evolutionary algorithm USPEX and DFT+U calculations, we predicted a high-symmetry geometric structure of bare Ti8O12 cluster composed of 8 Ti atoms forming a cube, which…