Results 81 to 90 of about 15,563,102 (204)

Thermodynamic calculation of phase diagrams for Al-C-X（X=Mo，Nb，Ta，V）

Cailiao gongcheng
The Al-C-X（X=Mo，Nb，Ta，V） systems are studied by CALPHAD （calculation of phase diagrams） coupled with first-principles calculations. Two ternary phases，Ta5Al3C and Ta2AlC are identified in the Al-C-Ta system.
SHI Chuang, XIA Xin, ZHANG Weibin, WANG Weili, HAN Guifang, GONG Hongyu, ZHANG Jingde   +6 more
doaj   +1 more source

Stability and strength of atomically thin borophene from first principles calculations

, 2017
A new 2D material, borophene, has been grown successfully recently on single crystal Ag substrates. Three main structures have been proposed (beta(12), chi(3) and striped borophene). However, the stability of three structures is still in debate.
Ni, Gang, Zhu, Heyuan, Shao, Hezhu, Peng, Bo, Ning, Zeyu, Lu, Hongliang, Zhang, Hao, Xu, Yuanfeng, Zhang, David Wei   +8 more
core  

First-Principles Study on the Magnetic Properties of Monolayer MOCl (M = Ti, V, Cr, Mo)

Nanomaterials
Two-dimensional (2D) intrinsic ferromagnets with perpendicular magnetic anisotropy (PMA) have been experimentally verified as promising candidates for nanoscale spintronic devices and magnetic random-access memories.
Yu Pan, Yanjie Wang
doaj   +1 more source

First-principles Calculations on the Electronic, Vibrational, and Optical Properties of Semiconductor Nanowires

, 2006
The first part of my PhD work is about the lattice vibrations in silicon nanowires. First-principles calculations based on the linear response are performed to investigate the quantum confinement effect in lattice vibrations of silicon nanowires (SiNW ...
Yang, Li
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En route to superhard and 1D conductive carbon allotropes via unusual sp 2–sp 3 bonding configuration

New Journal of Physics
Carbon structures with sp ^2 – sp ^3 hybrid bonds were expected to exhibit both excellent mechanical and electronic properties. Here, we theoretically design several unique carbon structures, which contain unusual sp ^2 – sp ^3 hybrid bonds.
Yujia Wang, Xingyu Wang, Jinyu Liu, Xinxin Zhang, Miao Zhang, Hanyu Liu   +5 more
doaj   +1 more source

First principles calculation of superconductivity in hole doped perovskite oxyhydride

, 2019
1
JHI, SEUNG HOON
core  

First principles study of metal dispersion and hydrogen

, 2009
1
지승훈
core  

Three-dimensional honeycomb-structure boron nitride from first-principles calculation

, 2012
1
지승훈, 이상훈
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Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA plus U and GGA plus U calculations

, 2009
The electronic structure, elastic constants, Poisson's ratio, and phonon dispersion curves of UC have been systematically investigated from the first-principles calculations by the projector-augmented-wave (PAW) method. In order to describe precisely the
Sun B, Zhang P Inst Appl Phys & Computat Math LCP POB 8009 Beijing 100088 Peoples R China. E-mail Address: zhang_ping@iapcm.ac.cn, Shi HL, Li SS, Wang BT, Zhang P   +5 more
core  

First-principles calculations of inorganic metallocene nanowires

Nanoscale Advances
Inorganic metallocene nanowires, MP 4 (M = Sc, Ti, Cr and Fe) in configurations of either regular quadrangular prism (Q-type) or anticube (A-type), are reported and show their potential application in nanospintronics.
Yangqi Ji, Haifeng Lv, Xiaojun Wu
openaire   +2 more sources