Structural, elastic and electronic properties of typical NdMgT 4 (T = Co, Ni, Cu) alloys from ab initio calculation

2018 ◽  
Vol 540 ◽  
pp. 38-42 ◽  
Author(s):  
Na Wang ◽  
Wei-bing Zhang ◽  
Bi-yu Tang ◽  
Hai-Tao Gao ◽  
En-jie He ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Ab Initio Calculation ◽  
Cu Alloys

Ab initio calculation of high pressure phases and electronic properties of CuInSe2

2012 ◽  
Vol 152 (9) ◽  
pp. 775-778 ◽  
Author(s):  
Prayoonsak Pluengphon ◽  
Thiti Bovornratanaraks ◽  
Sornthep Vannarat ◽  
Kajornyod Yoodee ◽  
David Ruffolo ◽  
...  
Keyword(s):  
High Pressure ◽  
Ab Initio ◽  
Electronic Properties ◽  
Ab Initio Calculation

Electronic properties of the SF6 molecule: Ab-initio calculation for the ground state

1971 ◽  
Vol 10 (3) ◽  
pp. 269-273 ◽  
Author(s):  
F.A. Gianturco ◽  
C. Guidotti ◽  
U. Lamanna ◽  
R. Moccia
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Ground State ◽  
Ab Initio Calculation

AB INITIO CALCULATION OF THE ELECTRONIC AND MECHANICAL PROPERTIES OF TRANSITION METALS AND THEIR NITRIDES

2004 ◽  
Vol 18 (07n08) ◽  
pp. 281-289 ◽  
Author(s):  
CHENG-BIN LI ◽  
MING-KAI LI ◽  
FU-QING LIU ◽  
XIANG-JUN FAN
Keyword(s):  
Mechanical Properties ◽  
Transition Metals ◽  
Ab Initio Calculations ◽  
Charge Density ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Of States ◽  
Ab Initio Calculation ◽  
Structural And Electronic Properties

The results of ab initio calculations of the bulk moduli (B0) and related structural and electronic properties of selected transition metals and their nitrides are presented. There is a correlation between B0 and valence charge density. B0 does not vary monotonically with the addition of d electrons. Charge density and density of states (DOS) plots enable us to explain it.

Sign in / Sign up

Export Citation Format

Share Document