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| 1 | Boron arsenide heterostructures:lattice-matched heterointerfaces and strain effects on band alignments and mobility显示文摘BAs is a III–V semiconductor with ultra-high thermal conductivity,but many of its electronic properties are unknown.This work applies predictive atomistic calculations to investigate the properties of BAs heterostructures,such as strain effects on band alignments and carrier mobility,considering BAs as both a thin film and a substrate for lattice-matched materials.The results show that isotropic biaxial in-plane strain decreases the band gap independent of sign or direction.In addition,1%biaxial tensile strain increases the in-plane electron and hole mobilities at 300 K by>60%compared to the unstrained values due to a reduction of the electron effective mass and of hole interband scattering.Moreover,BAs is shown to be nearly lattice-matched with InGaN and ZnSnN2,two important optoelectronic semiconductors with tunable band gaps by alloying and cation disorder,respectively. | Kyle Bushick Sieun Chae Zihao Deng John T.Heron Emmanouil Kioupakis | 2020 | npj Computational Materials2020，，1： | 2 |
| 2 | Relation between the ionic nature of organoaluminum-transition metal catalyst and the rate of polymerization 显示文摘 | Bushick R D Steats R S | 1996 | J Polym Sci Part A-11996，4，： | 1 |
| 3 | Laser in dentistry separating science from hype显示文摘 | Dederich DN Bushick RD | | 0，，02： | 1 |
| 4 | Lasers in dentistry显示文摘 | Dederich DN Bushick RD | 2004 | J Am Dent Assoc2004，135，： | 1 |
| 5 | Lasers in dentistry: separating science from hype显示文摘 | Dederich DN Bushick RD | 2004 | J Am Dent Assoc2004，135，21： | 1 |
| 6 | Electron–phonon physics from first principles using the EPW code显示文摘EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials properties.The code combines density functional perturbation theory and maximally localized Wannier functions to efficiently compute electron–phonon coupling matrix elements,and to perform predictive calculations of temperature-dependent properties and phonon-assisted quantum processes in bulk solids and low-dimensional materials.Here,we report on significant developments in the code since 2016,namely:a transport module for the calculation of charge carrier mobility under electric and magnetic fields using the Boltzmann transport equation;a superconductivity module for calculations of phonon-mediated superconductors using the anisotropic multi-band Eliashberg theory;an optics module for calculations of phonon-assisted indirect transitions;a module for the calculation of small and large polarons without supercells;and a module for calculating band structure renormalization and temperature-dependent optical spectra using the special displacement method.For each capability,we outline the methodology and implementation and provide example calculations. | Hyungjun Lee Samuel Poncé Kyle Bushick Samad Hajinazar Jon Lafuente-Bartolome Joshua Leveillee Chao Lian Jae-Mo Lihm Francesco Macheda Hitoshi Mori Hari Paudyal Weng Hong Sio Sabyasachi Tiwari Marios Zacharias Xiao Zhang Nicola Bonini Emmanouil Kioupakis Elena R.Margine Feliciano Giustino | 2023 | npj Computational Materials2023，，1： | 0 |
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