We present the effects of In−N distribution and high pressure on the zincblende phase (0–5 GPa) of In
x
Ga
1−
x
As
0.963
N
0.037
(
x
=0.074, 0.111 and 0.148). Structural, electronic, and optical properties are analyzed, and it is found that non‐isotropic distribution of In−N (type C) possesses the minimum free energy for the InGaAsN conventional cell system. An increasing indium content reduces the formation enthalpy of InGaAsN. The formation enthalpy, conduction band minimum, strength of covalent bonds, and electron density differences in free space of InGaAsN are decreased under high‐pressure conditions. The dielectric performance and static permittivity of InGaAsN are lower than that of GaAs, for which the dielectric performance transforms to conductor performance at high frequency. The optimum photoabsorption coefficient is found at the composition of In
0.111
Ga
0.889
As
0.963
N
0.037
(3In−N), which very well relates to the literature.
We have analyzed the compositions of boron–carbon system, in which the $$\hbox {BC}_{{7}}$$
BC
7
compound is identified as structural stability at high pressure. The first-principles calculation is used to identify the phase diagram, electronic structure, and superconductivity of $$\hbox {BC}_{{7}}$$
BC
7
. Our results have demonstrated that the $$\hbox {BC}_{{7}}$$
BC
7
is thermodynamically stable in the diamond-like $$P{\bar{4}}m2$$
P
4
¯
m
2
structure at a pressure above 244 GPa, and under temperature also. Feature of chemical bonds between B and C atoms is presented using the electron localization function. The strong chemical bonds in diamond-like $$P{\bar{4}}m2$$
P
4
¯
m
2
structure are covalent bonds, and it exhibits the s–p hybridization under the pressure compression. The Fermi surface shape displays the large sheet, indicating that the diamond-like $$P{\bar{4}}m2$$
P
4
¯
m
2
phase can achieve a high superconducting transition temperature ($$\hbox {T}_{{c}}$$
T
c
). The outstanding property of $$\hbox {BC}_{{7}}$$
BC
7
at 250 GPa has manifested very high-$$\hbox {T}_{{c}}$$
T
c
of superconductivity as 164 K, indicating that the carbon-rich system can induce the high-$$\hbox {T}_{{c}}$$
T
c
value as well.
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