Comprehensive picture of from band theory
Z Zhu, U Schwingenschlögl - Physical Review B—Condensed Matter and …, 2012 - APS
The structural, electronic, and magnetic features of the metal-insulator transition from the
tetragonal rutile (R) to the monoclinic (M 1) phase of VO 2 are well reproduced by band …
tetragonal rutile (R) to the monoclinic (M 1) phase of VO 2 are well reproduced by band …
Origin of the charge density wave in 1-TiSe
All-electron ab initio calculations are used to study the microscopic origin of the charge
density wave (CDW) in 1 T-TiSe 2. A purely electronic picture is ruled out as a possible …
density wave (CDW) in 1 T-TiSe 2. A purely electronic picture is ruled out as a possible …
How dopant size influences the protonic energy landscape in BaSn 1− x M x O 3− x/2 (M= Ga, Sc, In, Y, Gd, La)
The energy landscape of the protonic defect is investigated in acceptor-doped barium
stannate using density-functional calculations. Several trivalent dopants are studied (Ga, Sc …
stannate using density-functional calculations. Several trivalent dopants are studied (Ga, Sc …
Scaling up the shape: A novel growth pattern of gallium clusters
Ga N+ clusters with size “N” ranging from 49 to 70 are found by employing the Kohn-Sham
formulation of the density functional theory, and their evolution is described and discussed in …
formulation of the density functional theory, and their evolution is described and discussed in …
NMR and ab initio study of gallium metal under pressure
R Řezníček, V Chlan, J Haase - Physical Review B, 2019 - APS
Gallium metal possesses a complex phase diagram and it has been the subject of many
experimental and theoretical studies. Nevertheless, hyperfine properties of its phases …
experimental and theoretical studies. Nevertheless, hyperfine properties of its phases …
The origin of the pseudogap in α-Ga
Density functional theory, the free-electron empty lattice approximation and the nearly free-
electron approximation are employed to investigate the electronic properties of partially …
electron approximation are employed to investigate the electronic properties of partially …
First-Principles Studies on d Magnetism in Zinc-Blende IV-IV Compounds-Based Short-Period Heterostructures (SiC)/(KC),(GeC)/(KC),(SiC)/(CaC), and (GeC)/(CaC).
S Dong, J Du, L Feng, B Zhou… - … of Superconductivity & …, 2017 - search.ebscohost.com
With extensive first-principle calculations based on density functional theory, short-period
heterostructures based on zinc-blende SiC and GeC exhibiting d magnetism were modeled …
heterostructures based on zinc-blende SiC and GeC exhibiting d magnetism were modeled …
First-Principles Studies on d 0 Magnetism in Zinc-Blende IV-IV Compounds-Based Short-Period Heterostructures (SiC) 1/(KC) 1,(GeC) 1/(KC) 1,(SiC) 1/(CaC) 1, and …
J Du, S Dong, B Zhou, H Zhao, L Feng - Journal of Superconductivity and …, 2017 - Springer
With extensive first-principle calculations based on density functional theory, short-period
heterostructures based on zinc-blende SiC and GeC exhibiting d 0 magnetism were …
heterostructures based on zinc-blende SiC and GeC exhibiting d 0 magnetism were …