Bao-Tian Wang

First-principles LDA+U and GGA + U study of neptunium dioxide

We have performed a systematic first-principles investigation to calculate the electronic structures, mechanical properties, and phonon dispersion curves of NpO

First-principles calculations of phase transition, elastic modulus, and superconductivity under pressure for zirconium

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First-principles study of ground-state properties and high pressure behavior of ThO2

. The local density approximation

Phonon spectrum, thermodynamic properties, and pressure-temperature phase diagram of uranium dioxide

+U

Mechanical and chemical bonding properties of ground state BeH2

and the generalized gradient approximation

Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles

+U

First-principles study of pressure-induced phase transition and electronic property of PbCrO3

formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Np

A new 2D monolayer BiXene, M2C (M = Mo, Tc, Os).

5f

Lattice dynamics and chemical bonding in Sb2Te3 from first-principles calculations.

electrons. By choosing the Hubbard \emph{U} parameter around 4 eV, the orbital occupancy characters of Np 5\emph{f} and O 2\emph{p} are in good agreement with recent experiments [J. Nucl. Mater. \textbf{389}, 470 (2009)]. Comparing with our previous study of ThO

Observing and tuning the density distribution of localized states of monolayer graphene oxide by using external electric field

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