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- A. Deur2 profiles36 · h 54
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- Temple CollegeUS66 papers
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6 papers · 2 filters
Rehabilitation of PBE-GGA for Layered Materials
Haowei Peng, John P. Perdew
The structural and energetic properties of layered materials propose a challenge to density functional theory with common semilocal approximations to the exchange-correlation. By c…
Vacancy Relaxation in Cuprous Oxide (CuO)
Laszlo Frazer, Kelvin B. Chang, Richard D. Schaller +2
Phonons are produced when an excited vacancy in cuprous oxide (CuO) relaxes. Time resolved luminescence was used to find the excited copper vacancy (acceptor) and oxygen vacanc…
Effects of biaxial strain on the improper multiferroicity in h-LuFeO3 films
Kishan Sinha, Yubo Zhang, Xuanyuan Jiang +11
Elastic strain is potentially an important approach in tuning the properties of the improperly multiferroic hexagonal ferrites, the details of which have however been elusive due t…
Assessment of a nonempirical semilocal density functional on solids and surfaces
Yuxiang Mo, Roberto Car, Viktor N. Staroverov +2
Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion…
Accurate semilocal density functional for condensed matter physics and quantum chemistry
Jianmin Tao, Yuxiang Mo
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or…
Frequency-dependent dielectric function of semiconductors with application to physisorption
Fan Zheng, Jianmin Tao, Andrew M. Rappe
The dielectric function is one of the most important quantities that describes the electrical and optical properties of solids. Accurate modeling of the frequency-dependent dielect…