217 citations · 554 across the 17 of their papers we have counts for
17 papers
Abnormal behavior of Cs polyoxides under high pressure
Yuanhui Sun, Dalar Khodagholian, Peter Müller +4
High-pressure can transform the structures and compositions of materials either by changing the relative strengths of bonds or by altering the oxidation states of atoms. Both effec…
Chemical templates that assemble the metal superhydrides
Yuanhui Sun, Maosheng Miao
The recent discoveries of many metal superhydrides provide a new route to room-temperature superconductors. However, their stability and structure trends and the large chemical dri…
Unified chemical theory of structure and bonding in elemental metals
Yuanhui Sun, Lei Zhao, Chris J. Pickard +3
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these e…
Reverse chemistry of iron in the deep Earth
Xiaoli Wang, Xiaolei Feng, Jianfu Li +6
In this work, we demonstrate a remarkable change of chemical trend of Iron under high pressure that is of great importance for understanding the distribution of elements in the Ear…
High-pressure hybrid materials that can store hydrogen in table salt
Feng Peng, Yanming Ma, Maosheng Miao
We demonstrate in this paper that high pressure can promote the reactions between the ionic compounds and H2 molecules and form thermodynamically stable hybrid compounds. Using cry…
Voltage-Controllable Colossal Magnetocrystalline Anisotropy in Single Layer Transition Metal Dichalcogenides
Xuelei Sui, Tao Hu, Jianfeng Wang +3
Materials with large magnetocrystalline anisotropy and strong electric field effects are highly needed to develop new types of memory devices based on electric field control of spi…
ATLAS: A Real-Space Finite-Difference Implementation of Orbital-Free Density Functional Theory
Wenhui Mi, Xuecheng Shao, Chuanxun Su +8
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost.…
Constructing optimal local pseudopotentials from first principles
Wenhui Mi, Shoutao Zhang, Yanming Ma +1
Local pseudopotential (LPP) is an important component of the orbital free density functional theory (OF-DFT), which is a promising large scale simulation method that can still main…
Electron counting and a large family of two-dimensional semiconductors
Mao-sheng Miao, Jorge Botana, Jingyao Liu +1
Comparing with the conventional semiconductors, the choice of the two dimensional semiconductor (2DSC) materials is very limited. Based on proper electron counting, we propose a la…
Half metallic and insulating phases in BN/Graphene lateral heterostructures
Dong Zhang, Maosheng Miao, Fuhua Yang +2
We investigate theoretically the electronic structure of graphene and boron nitride (BN) lateral heterostructures, which were fabricated in recent experiments. The first-principles…
First-principles study of band alignments in the p-type hosts BaM2X2 (M = Cu, Ag; X = S, Se)
Aditi Krishnapriyan, Phillip T. Barton, Maosheng Miao +1
The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functio…
Xe anions in stable Mg-Xe compounds: the mechanism of missing Xe in earth atmosphere
Mao-sheng Miao
The reactivity of noble gas elements is important for both fundamental chemistry and geological science. The discovery of the oxidation of Xe extended the doctrinal boundary of che…
Interface-induced Topological Insulator Transition in GaAs/Ge/GaAs Quantum Wells
Dong Zhang, Wenkai Lou, Maosheng Miao +2
We demonstrate theoretically that interface engineering can drive Germanium, one of the most commonly-used semiconductors, into topological insulating phase. Utilizing giant electr…
Cs in high oxidation states and as a p-block element
Mao-sheng Miao
The major chemical feature of an element is the number of electrons available for forming chemical bonds. A doctrine rooted in the atomic shell model states that the atoms will mai…
Diamondoid Structure of Polymeric Nitrogen at High Pressures
Xiaoli Wang, Yanchao Wang, Maosheng Miao +6
High-pressure polymeric structures of nitrogen have attracted great attention owing to their potential application as high-energy-density materials. We report the density functiona…
High pressures make Hg a transition metal in a thermodynamically stable solid
Xiaoli Wang, Haiqing Lin, Yanming Ma +1
The appropriateness of including Hg among the transition metals has been debated for a long time. Although the synthesis of HgF molecules in gas phase was reported before, th…
Hybrid functional electronic structure of PbPdO, a small-gap semiconductor
Joshua A. Kurzman, Mao-Sheng Miao, Ram Seshadri
PbPdO, a ternary compound containing the lone-pair active ion Pb and the square-planar d Pd ion, has attracted recent interest because of the suggestion that…