Correction for 'High throughput first-principles calculations of bixbyite oxides for TCO applications' by Nasrin Sarmadian et al., Phys. Chem. Chem. Phys., 2014, 16, 17724-17733.
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High-throughput computational screening of auxetic two-dimensional metal dichalcogenides and dihalides.
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Key Laboratory of Optoelectronic Technology and System of Ministry of Education, College of Optoelectronic Engineering, Chongqing University, Chongqing 400044, China.
Auxetic materials hold tremendous potential for many advanced applications, but candidates are quite scarce, especially at two dimensions. Here, we focus on two-dimensional (2D) metal dichalcogenides and dihalides with the chemical formula MX2 by screening structures sharing the P4̄m2 space group among 330 MX2 compounds from the computational 2D materials database. Via high-throughput first-principles computations, 25 stable MX2 (M = Mg, Ca, Mn, Co, Ni, Cu, Zn, Ge, Cd, Sn; X = F, Cl, Br, I, O, S, Se) systems with in-plane negative Poisson's ratios (NPRs) are successfully identified.
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Department of Physics, Nagoya University, Nagoya, Japan.
Computational approaches using theoretical calculations and data scientific methods have become increasingly important in materials science and technology, with the development of relevant methodologies and algorithms, the availability of large materials data, and the enhancement of computer performance. As reviewed herein, we have developed computational methods for the design and prediction of inorganic materials with a particular focus on the exploration of semiconductors and dielectrics. High-throughput first-principles calculations are used to systematically and accurately predict the local atomic and electronic structures of polarons, point defects, surfaces, and interfaces, as well as bulk fundamental properties.
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SKKU Advanced Institute of Nanotechnology (SAINT), Sungkyunkwan University, Suwon 16419, South Korea.
When crystalline materials are investigated by performing first-principles density functional theory (DFT) calculations, the reciprocal grid should be fine enough to obtain the converged total energy and electronic structure. Herein, we performed a convergence test of the total energy for the density of reciprocal points to determine fine enough reciprocal grids for high-throughput calculations. Our results show that the nonlinearity of the band structures affects the convergence of the total energy, especially for materials with a finite band gap.
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Sodium antiperovskite materials (APs) are a promising class of solid-state electrolytes owing to their high structural tolerance and good formability. However, few APs have been synthesized experimentally, indicating the necessity of exploring potential chemical spaces with higher ionic conductivities. Herein, through a combined particle swarm optimization algorithm, high-throughput first-principles calculations, ab initio molecular dynamics, and long time-scale machine-learning molecular dynamics simulations, strategies based on site-exchanging and anion clusters are shown to simultaneously enhance the thermal stability and sodium diffusivity in the designed APs.
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An oxygen gradient across the retina plays a crucial role in its development and function. The inner retina resides in a hypoxic environment (2% O) adjacent to the vitreous cavity. Oxygenation levels rapidly increase towards the outer retina (18% O) at the choroid.
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