Analysis of structural and electronic properties of NiTiZ (Z = Si, Ge, Sn and Sb) under high-pressure using ab initio calculations

2020 ◽  
Vol 25 ◽  
pp. 101613
Author(s):  
Aercio F.F. de F. Pereira ◽  
S. Michielon de Souza ◽  
Angsula Ghosh
Keyword(s):  
High Pressure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural And Electronic Properties

Ab initio calculations of structural and electronic properties of 6H-SiC(0001) surfaces

1997 ◽  
Vol 55 (16) ◽  
pp. 10561-10570 ◽  
Author(s):  
Magdalena Sabisch ◽  
Peter Krüger ◽  
Johannes Pollmann
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural And Electronic Properties

Microwave measurements and ab initio calculations of structural and electronic properties of N-Et-1,2-azaborine

2009 ◽  
Vol 131 (22) ◽  
pp. 224312 ◽  
Author(s):  
Chakree Tanjaroon ◽  
Adam Daly ◽  
Adam J. V. Marwitz ◽  
Shih-Yuan Liu ◽  
Stephen Kukolich
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Microwave Measurements ◽  
Structural And Electronic Properties

Structural and electronic properties of β-In2X3 (X=O, S, Se, Te) using ab initio calculations

2011 ◽  
Vol 519 (16) ◽  
pp. 5679-5683 ◽  
Author(s):  
S. Marsillac ◽  
N.S. Mangale ◽  
V. Gade ◽  
S.V. Khare
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural And Electronic Properties

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.

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