41 citations · 169 across the 15 of their papers we have counts for
16 papers
An Efficient Method for Gibbs Free Energy Evaluation under Volume Compression
Zhiyuan Gao, Yong Yang, Yoshiyuki Kawazoe
Accurate evaluation of Gibbs free energies is essential for constructing pressure-temperature phase diagrams. Conventional methods based on the quasi-harmonic approximation (QHA) r…
Quantum Tunneling in the Surface Diffusion of Single Hydrogen Atoms on Cu(001)
Xiaofan Yu, Yangwu Tong, Yong Yang
The adsorption and diffusion of hydrogen atoms on Cu(001) are studied using first-principles calculations. By taking into account the contribution of zero-point energy (ZPE), the o…
Activated Dissociation of H2 on Cu(001): The Role of Quantum Tunneling
Xiaofan Yu, Yangwu Tong, Yong Yang
The activation and dissociation of H2 molecules on Cu(001) surface is studied theoretically. The activation barrier for the dissociation of H2 on Cu(001) is determined by first-pri…
Atomic Resonant Tunneling in the Surface Diffusion of H Atoms on Pt(111)
Cheng Bi, Yong Yang
The quantum motions of hydrogen (H) atoms play an important role in the dynamical properties and functionalities of condensed phase materials as well as biological systems. In this…
Adsorption and Diffusion of H Atoms on beta-PtO2 Surface: The Role of Nuclear Quantum Effects
Yong Yang, Yoshiyuki Kawazoe
The adsorption and diffusion of H atoms on beta-PtO2(001) surface have been studied using first-principles calculations. The chemisorbed H atoms are found to bind preferentially on…
Adsorption and Diffusion of F2 molecules on Pristine Graphene
Yong Yang, Fuchi Liu, Yoshiyuki Kawazoe
The adsorption and diffusion of F2 molecules on pristine graphene have been studied using first-principles calculations. For the diffusion of F2 from molecular state in gas phase t…
Adsorption of Water on Fluorinated Graphene
Yong Yang, Fuchi Liu, Yoshiyuki Kawazoe
In this paper, we investigate the adsorption of water monomer on fluorinated graphene using state-of-the-art first principles methods within the framework of density functional the…
Prediction of New Ground State Crystal Structure of Ta2O5
Yong Yang, Yoshiyuki Kawazoe
Tantalum pentoxide (Ta2O5) is a wide-gap semiconductor which has important technological applications. Despite the enormous efforts from both experimental and theoretical studies,…
Chemical reaction directed oriented attachment: from precursor particles to new substances
Yongfei Liu, Xiaoying Qin, Yong Yang +11
The oriented attachment (OA) of nanoparticles is an important mechanism for the synthesis of the crystals of inorganic functional materials, and the formation of natural minerals.…
Exceptionally Long-ranged Lattice Relaxation in Oxygen-deficient Ta2O5
Yong Yang, Osamu Sugino, Yoshiyuki Kawazoe
The lattice relaxation in oxygen-deficient Ta2O5 is investigated using first-principles calculations. The presence of a charge-neutral oxygen vacancy can result in a long-ranged la…
Electronic Structures of Oxygen-deficient Ta2O5
Yong Yang, Ho-Hyun Nahm, Osamu Sugino +1
We provide a first-principles description of the crystalline and oxygen-deficient Ta2O5 using refined computational methods and models. By performing calculations on a number of ca…
Characterization of Zero-point Vibration in One-Component Crystals
Yong Yang, Yoshiyuki Kawazoe
We study the magnitude of zero-point vibration in one-component crystals. For the crystals whose constituent atoms share the same bonding geometry, we prove the existence of a char…
Band Gap of β-PtO2 from First-principles
Yong Yang, Osamu Sugino, Takahisa Ohno
We studied the band gap of β-PtO2 using first-principles calculations based on density functional theory (DFT). The results are obtained within the framework of generalized gradien…
Possible Magnetic Behavior in Oxygen-deficient β-PtO2
Yong Yang, Osamu Sugino, Takahisa Ohno
We studied the electronic properties of beta-platinum dioxide (β-PtO2), a catalytic material, based on density functional theory. Using the GGA+U method which reproduces the GW ban…
Effects of Pressure on the Electronic Structures of LaOFeP
Yong Yang, Xiao Hu
We studied the electronic structures of LaOFeP under applied pressure using first-principles calculations. The electronic density of states at the Fermi level decreases continuousl…
Effects of Pressure on the Electronic and Structural Properties of LaOFeAs
Yong Yang, Xiao Hu
We studied the pressure effects on the electronic and structural properties of LaOFeAs by first-principles calculations. For the anti-ferromagnetic (AFM) phase with stripe- like al…