Results 91 to 100 of about 15,563,102 (204)

First principles study of metal/Bi2Te3 interfaces: Implications to reduce contact resistance

, 2009
We investigate the band offsets and stability for Ni/Bi2Te 3 and Co/Bi2Te3 interfaces by first principles calculations. It is found that the surface termination strongly affects the band offsets. Ni and Co are found to form Ohmic contacts to Bi2Te 3. The
Gupta, Rahul P., Gnade, Bruce E., Wang, Weichao, Alshareef, Husam N., White, John B., Xiong, Ka, Cho, Kyeongjae   +6 more
core  

First principles calculations of carrier dynamics of screw dislocation

npj Computational Materials
Nonradiative carrier recombination (NCR) in semiconductor is a fundamental process determining the efficiencies of many semiconductor devices. There is a longstanding debate on which line defect is an efficient NCR center, especially in third generation ...
Qiang Gao, Zhengneng Zheng, Moshang Fan, Lin-Wang Wang   +3 more
doaj   +1 more source

Study the optical properties of Cs3CeI6: First-principles calculations

AIP Advances
The band structure, density of states, and optical properties of a novel material, Cs3CeI6 are calculated for the first time using the density functional theory method in first-principles calculations.
Wei Xie, Fuyun Hu, Sha Gong, Liping Peng
doaj   +1 more source

Application of first-principles calculations in phase diagram calculations

, 2001
Methods for applying first principles calculations results for construction of phase diagrams are discussed. Calculated quantities useful for phase diagram calculations (equilibrium volumes, energy of formation) are compared with experimentally measured ...
Vřešťál, J.
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First-principles investigation on the thermodynamic and mechanical properties of Y4Zr3O12 and Y2Ti2O7 oxides in ferritic alloy under helium environment

Journal of Materials Research and Technology
Oxides play a crucial role in shaping various properties in ferritic alloys under Helium environment. This study investigates the thermodynamic and mechanical properties of Y4Zr3O12 and Y2Ti2O7 oxides in ferritic alloys with and without Helium utilizing ...
Ye Liu, Zunmin Lin, Shuang He, Lin Zhang, Xu Chen, Qiankun Tan, Oleg I. Gorbatov, Ping Peng, Xuanhui Qu   +8 more
doaj   +1 more source

Machine learning-aided first-principles calculations of redox potentials

npj Computational Materials
We present a method combining first-principles calculations and machine learning to predict the redox potentials of half-cell reactions on the absolute scale.
Ryosuke Jinnouchi, Ferenc Karsai, Georg Kresse   +2 more
doaj   +1 more source

First-principles calculations of yttrium tantalate and niobate crystals

Moldavian Journal of the Physical Sciences, 2014
The structural and electronic properties of yttrium tantalate (YTaO4) and yttrium niobate (YNbO4) crystals are studied using experimental and first-principles GGA U total energy calculations.
Nazarov, Mihail, Leng, L., Leong, Y., Chen, L., Arellano, I.   +4 more
doaj  

Electronic structural properties of BiOF crystal and its oxygen vacancy from first-principles calculations

, 2017
First-principles calculations are performed to investigate the crystal and electronic structures of BiOF crystal and its oxygen vacancy BiO7/8F. By analyzing the energy band structures, the total density of states and the partial densities of states, it ...
Min, Fanfei, Zhang, Chao, Dai, Xing, Cheng, Wei, Li, Sen, Pan, Chengling   +5 more
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The CP-PAW Code Package for First-Principles Calculations from a User's Perspective. [PDF]

J Phys Chem A
Blöchl PE, Schade R, Allen-Rump L, Rajpurohit S, Rathnakaran A, Tamoev K, Lokamani M, Kühne TD.   +7 more
europepmc   +1 more source

A comprehensive Hirshfeld and iterative-Hirshfeld dataset for 5080 inorganic materials from first-principles calculations. [PDF]

Data Brief
Su T, Li M, Wang X, Hu S, Zhang TY.
europepmc   +1 more source