国家/地区 China（4）
关键词 FIRSTPRINCIPLES CALCULATION（8）
出版物 COMPUTATIONAL MATERIALS SCIENCE（8）
出版时间 2012（2） 2022（2）
机构
作者

Structural and magnetic properties of Fe-membranes embedded in hexagonal graphene nanoholes

COMPUTATIONAL MATERIALS SCIENCE

LIU XS, LI ZY

Graphene-like titanium carbides and nitrides Tin+1Cn, Tin+1Nn (n=1, 2, and 3) from de-intercalated MAX phases: First-principles probing of their structural, electronic properties and relative stability

COMPUTATIONAL MATERIALS SCIENCE

SHEIN IR, IVANOVSKII AL

Calcium-decorated graphene for hydrogen storage: A van der Waals density functional study

COMPUTATIONAL MATERIALS SCIENCE

WANG V, MIZUSEKI H, HE HP, CHEN G, ZHANG SL, KAWAZOE Y

Geometric, electronic, magnetic and catalytic properties of carbon deposited on metal embedded graphene

COMPUTATIONAL MATERIALS SCIENCE

TANG YA, CHEN WG, LIU ZY, WANG XL, CHANG SS, DAI XQ

Coupling site controlled spin transport through the graphene nanoribbon junction: A first principles investigation

COMPUTATIONAL MATERIALS SCIENCE

ZHENG JM, DENG XQ, ZHAO JW, GUO P, GUO CF, REN ZY, BAI JT

Electrostatic doping determined by band alignment in graphene on ferroelectric LiNbO3(0001) polar surfaces

COMPUTATIONAL MATERIALS SCIENCE

YUAN J, DAI JQ, KE C

First-principles study of electronic and optical properties of defective sawtooth penta-graphene nanoribbons

COMPUTATIONAL MATERIALS SCIENCE

TIEN NT, THAO PTB, THUAN LVP, CHUONG DH

Graphene/Phosphorene nano-heterostructure as a potential anode material for (K/Na)-ion batteries: Insights from DFT and AIMD

COMPUTATIONAL MATERIALS SCIENCE

MANSOURI Z, SIBARI A, ALSHAMI A, LAHBABI S, EL KENZ A, BENYOUSSEF A, EL FATIMY A, MOUNKACHI O