-
2
-
-
0035130094
-
Full potential linearized augmented plane wave calculations of structural and electronic properties of BN, BP, BAs and BSb
-
Zaoui A and Hassan F E H 2000 Full potential linearized augmented plane wave calculations of structural and electronic properties of BN, BP, BAs and BSb J. Phys.: Condens. Matter 13 253
-
(2000)
J. Phys.: Condens. Matter
, vol.13
, pp. 253
-
-
Zaoui, A.1
Hassan, F.E.H.2
-
5
-
-
84863839486
-
Synthesis and characterization of a p-type boron arsenide photoelectrode
-
10.1021/ja301765v 0002-7863
-
Wang S, Swingle S F, Ye H, Fan F R F, Cowley A H and Bard A J 2012 Synthesis and characterization of a p-type boron arsenide photoelectrode J. Am. Chem. Soc. 134 11056-9
-
(2012)
J. Am. Chem. Soc.
, vol.134
, Issue.27
, pp. 11056-11059
-
-
Wang, S.1
Swingle, S.F.2
Ye, H.3
Fan, F.R.F.4
Cowley, A.H.5
Bard, A.J.6
-
6
-
-
0141884157
-
High-pressure phases of group-IV, III-V, and II-VI compounds
-
DOI 10.1103/RevModPhys.75.863
-
Mujica A, Rubio A, Munoz A and Needs R 2003 High-pressure phases of group-IV, III-V, and II-VI compounds Rev. Mod. Phys. 75 863 (Pubitemid 37244518)
-
(2003)
Reviews of Modern Physics
, vol.75
, Issue.3
, pp. 863-912
-
-
Mujica, A.1
Rubio, A.2
Munoz, A.3
Needs, R.J.4
-
8
-
-
28844484056
-
Optical properties of BP, BAs and BSb compounds under hydrostatic pressure
-
DOI 10.1016/j.physb.2005.06.018, PII S0921452605008343
-
Zaoui A, Kacimi S, Yakoubi A, Abbar B and Bouhafs B 2005 Optical properties of BP, BAs and BSb compounds under hydrostatic pressure Physica B 367 195-204 (Pubitemid 41764988)
-
(2005)
Physica B: Condensed Matter
, vol.367
, Issue.1-4
, pp. 195-204
-
-
Zaoui, A.1
Kacimi, S.2
Yakoubi, A.3
Abbar, B.4
Bouhafs, B.5
-
9
-
-
80054975354
-
Electronic and optical properties of BAs under pressure
-
10.1016/j.physb.2011.08.043 0921-4526 B
-
Boudjemline A, Islam M M, Louail L and Diawara B 2011 Electronic and optical properties of BAs under pressure Physica B 406 4272-7
-
(2011)
Physica
, vol.406
, Issue.22
, pp. 4272-4277
-
-
Boudjemline, A.1
Islam, M.M.2
Louail, L.3
Diawara, B.4
-
10
-
-
31544450996
-
First-principles study of structural and electronic properties of different phases of GaAs
-
DOI 10.1016/j.physb.2005.10.130, PII S0921452605011749
-
Arabi H, Pourghazi A, Ahmadian F and Nourbakhsh Z 2006 First-principles study of structural and electronic properties of different phases of GaAs Physica B 373 16-22 (Pubitemid 43165761)
-
(2006)
Physica B: Condensed Matter
, vol.373
, Issue.1
, pp. 16-22
-
-
Arabi, H.1
Pourghazi, A.2
Ahmadian, F.3
Nourbakhsh, Z.4
-
11
-
-
34247101178
-
Ab initio study of structural and electronic properties of III-arsenide binary compounds
-
DOI 10.1016/j.commatsci.2006.08.014, PII S0927025606002485
-
Ahmed R, Javad Hashemifar S, Akbarzadeh H and Ahmed M 2007 Ab initio study of structural and electronic properties of III-arsenide binary compounds Comput. Mater. Sci. 39 580-6 (Pubitemid 46602946)
-
(2007)
Computational Materials Science
, vol.39
, Issue.3
, pp. 580-586
-
-
Ahmed, R.1
Javad Hashemifar, S.2
Akbarzadeh, H.3
Ahmed, M.4
Fazal-e-Aleem5
-
12
-
-
33746710967
-
First-principles investigation of AlAs at high pressure
-
DOI 10.1016/j.spmi.2006.05.005, PII S0749603606000383
-
Amrani B 2006 First-principles investigation of AlAs at high pressure Superlatt. Microstruct. 40 65-76 (Pubitemid 44160643)
-
(2006)
Superlattices and Microstructures
, vol.40
, Issue.2
, pp. 65-76
-
-
Amrani, B.1
-
13
-
-
67651213551
-
First-principles study of phase transition and structural properties of AlAs
-
10.1016/j.matchemphys.2009.06.006 0254-0584
-
Wang H Y, Li X S, Li C Y and Wang K F 2009 First-principles study of phase transition and structural properties of AlAs Mater. Chem. Phys. 117 373-6
-
(2009)
Mater. Chem. Phys.
, vol.117
, Issue.2-3
, pp. 373-376
-
-
Wang, H.Y.1
Li, X.S.2
Li, C.Y.3
Wang, K.F.4
-
15
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
10.1103/PhysRev.140.A1133 0031-899X
-
Kohn W and Sham L J 1965 Self-consistent equations including exchange and correlation effects Phys. Rev. 140 A1133-8
-
(1965)
Phys. Rev.
, vol.140
, Issue.A4
-
-
Kohn, W.1
Sham, L.J.2
-
18
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew J P, Burke K and Ernzerhof M 1996 Generalized gradient approximation made simple Phys. Rev. Lett. 77 3865-8 (Pubitemid 126631804)
-
(1996)
Physical Review Letters
, vol.77
, Issue.18
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
19
-
-
0000564644
-
Pair-distribution function and its coupling-constant average for the spin-polarized electron gas
-
10.1103/PhysRevB.46.12947 0163-1829 B
-
Perdew J P and Wang Y 1992 Pair-distribution function and its coupling-constant average for the spin-polarized electron gas Phys. Rev. B 46 12947
-
(1992)
Phys. Rev.
, vol.46
, Issue.20
, pp. 12947
-
-
Perdew, J.P.1
Wang, Y.2
-
20
-
-
66649086821
-
Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential
-
10.1103/PhysRevLett.102.226401 0031-9007 226401
-
Tran F and Blaha P 2009 Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential Phys. Rev. Lett. 102 226401
-
(2009)
Phys. Rev. Lett.
, vol.102
, Issue.22
-
-
Tran, F.1
Blaha, P.2
-
21
-
-
0037171005
-
First-principles simulation: Ideas, illustrations and the CASTEP code
-
DOI 10.1088/0953-8984/14/11/301, PII S0953898402328315
-
Segall M et al 2002 First-principles simulation: ideas, illustrations and the CASTEP code J. Phys.: Condens. Matter 14 2717 (Pubitemid 34288361)
-
(2002)
Journal of Physics Condensed Matter
, vol.14
, Issue.11
, pp. 2717-2744
-
-
Segall, M.D.1
Lindan, P.J.D.2
Probert, M.J.3
Pickard, C.J.4
Hasnip, P.J.5
Clark, S.J.6
Payne, M.C.7
-
22
-
-
0001388602
-
Generalized Kohn-Sham schemes and the band-gap problem
-
10.1103/PhysRevB.53.3764 0163-1829 B
-
Seidl A, Görling A, Vogl P, Majewski J and Levy M 1996 Generalized Kohn-Sham schemes and the band-gap problem Phys. Rev. B 53 3764
-
(1996)
Phys. Rev.
, vol.53
, Issue.7
, pp. 3764
-
-
Seidl, A.1
Görling, A.2
Vogl, P.3
Majewski, J.4
Levy, M.5
-
23
-
-
0000730460
-
Self-consistent order-N density-functional calculations for very large systems
-
10.1103/PhysRevB.53.R10441 0163-1829 B
-
Ordejón P, Artacho E and Soler J M 1996 Self-consistent order-N density-functional calculations for very large systems Phys. Rev. B 53 10441-4
-
(1996)
Phys. Rev.
, vol.53
, Issue.16
, pp. 10441-10444
-
-
Ordejón, P.1
Artacho, E.2
Soler, J.M.3
-
24
-
-
0037171091
-
The SIESTA method for ab initio order-N materials simulation
-
DOI 10.1088/0953-8984/14/11/302, PII S0953898402307379
-
Soler J M et al 2002 The SIESTA method for ab initio order-N materials simulation J. Phys.: Condens. Matter 14 2745 (Pubitemid 34288362)
-
(2002)
Journal of Physics Condensed Matter
, vol.14
, Issue.11
, pp. 2745-2779
-
-
Soler, J.M.1
Artacho, E.2
Gale, J.D.3
Garcia, A.4
Junquera, J.5
Ordejon, P.6
Sanchez-Portal, D.7
-
25
-
-
0242593713
-
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
-
10.1103/PhysRevLett.91.146401 0031-9007 146401
-
Tao J, Perdew J P, Staroverov V N and Scuseria G E 2003 Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids Phys. Rev. Lett. 91 146401
-
(2003)
Phys. Rev. Lett.
, vol.91
, Issue.14
-
-
Tao, J.1
Perdew, J.P.2
Staroverov, V.N.3
Scuseria, G.E.4
-
26
-
-
33645426115
-
Efficient pseudopotentials for plane-wave calculations
-
10.1103/PhysRevB.43.1993 0163-1829 B
-
Troullier N and Martins J L 1991 Efficient pseudopotentials for plane-wave calculations Phys. Rev. B 43 1993
-
(1991)
Phys. Rev.
, vol.43
, Issue.3
, pp. 1993
-
-
Troullier, N.1
Martins, J.L.2
-
27
-
-
0001161603
-
Efficacious form for model pseudopotentials
-
10.1103/PhysRevLett.48.1425 0031-9007
-
Kleinman L and Bylander D 1982 Efficacious form for model pseudopotentials Phys. Rev. Lett. 48 1425-8
-
(1982)
Phys. Rev. Lett.
, vol.48
, Issue.20
, pp. 1425-1428
-
-
Kleinman, L.1
Bylander, D.2
-
28
-
-
0001550976
-
4f resonances with norm-conserving pseudopotentials
-
10.1103/PhysRevB.41.907 0163-1829 B
-
Bylander D and Kleinman L 1990 4f resonances with norm-conserving pseudopotentials Phys. Rev. B 41 907
-
(1990)
Phys. Rev.
, vol.41
, Issue.2
, pp. 907
-
-
Bylander, D.1
Kleinman, L.2
-
29
-
-
0000304394
-
Molecular-dynamics determination of electronic and vibrational spectra, and equilibrium structures of small Si clusters
-
10.1103/PhysRevB.41.12750 0163-1829 B
-
Sankey O F, Niklewski D J, Drabold D and Dow J D 1990 Molecular-dynamics determination of electronic and vibrational spectra, and equilibrium structures of small Si clusters Phys. Rev. B 41 12750
-
(1990)
Phys. Rev.
, vol.41
, Issue.18
, pp. 12750
-
-
Sankey, O.F.1
Niklewski, D.J.2
Drabold, D.3
Dow, J.D.4
-
31
-
-
2942635569
-
Prediction study of elastic properties under pressure effect for zincblende BN, AlN, GaN and InN
-
10.1016/j.sse.2004.03.007 0038-1101
-
Kanouin M, Merad A, Merad G, Cibert J and Aourag H 2004 Prediction study of elastic properties under pressure effect for zincblende BN, AlN, GaN and InN Solid-State Electron. 48 1601-6
-
(2004)
Solid-State Electron.
, vol.48
, Issue.9
, pp. 1601-1606
-
-
Kanouin, M.1
Merad, A.2
Merad, G.3
Cibert, J.4
Aourag, H.5
-
32
-
-
84874519383
-
Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory
-
10.1103/PhysRevB.87.075121 1098-0121 B 075121
-
Waroquiers D et al 2013 Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory Phys. Rev. B 87 075121
-
(2013)
Phys. Rev.
, vol.87
, Issue.7
-
-
Waroquiers, D.1
-
33
-
-
80053916123
-
HSE hybrid functional within the FLAPW method and its application to GdN
-
10.1103/PhysRevB.84.125142 1098-0121 B 125142
-
Schlipf M, Betzinger M, Friedrich C, Ležaić M and Blügel S 2011 HSE hybrid functional within the FLAPW method and its application to GdN Phys. Rev. B 84 125142
-
(2011)
Phys. Rev.
, vol.84
, Issue.12
-
-
Schlipf, M.1
Betzinger, M.2
Friedrich, C.3
Ležaić, M.4
Blügel, S.5
-
34
-
-
0037799714
-
Hybrid functionals based on a screened Coulomb potential
-
10.1063/1.1564060 0021-9606
-
Heyd J, Scuseria G E and Ernzerhof M 2003 Hybrid functionals based on a screened Coulomb potential J. Chem. Phys. 118 8207-16
-
(2003)
J. Chem. Phys.
, vol.118
, Issue.18
, pp. 8207-8216
-
-
Heyd, J.1
Scuseria, G.E.2
Ernzerhof, M.3
-
35
-
-
84858649339
-
Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional
-
10.1088/0953-8984/24/14/145504 0953-8984 145504
-
Lucero M, Henderson T M and Scuseria G 2012 Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional J. Phys.: Condens. Matter 24 145504
-
(2012)
J. Phys.: Condens. Matter
, vol.24
, Issue.14
-
-
Lucero, M.1
Henderson, T.M.2
Scuseria, G.3
-
36
-
-
79959521937
-
Electronic and optical properties of ultrathin single walled boron nanotubes - An ab initio study
-
10.1016/j.commatsci.2011.05.024 0927-0256
-
Jain S K and Srivastava P 2011 Electronic and optical properties of ultrathin single walled boron nanotubes - an ab initio study Comput. Mater. Sci. 50 3038-42
-
(2011)
Comput. Mater. Sci.
, vol.50
, Issue.10
, pp. 3038-3042
-
-
Jain, S.K.1
Srivastava, P.2
-
38
-
-
8744256706
-
First-principles elastic constants and electronic structure of BP, BAs, and BSb
-
DOI 10.1002/pssb.200302064
-
Meradji H, Drablia S, Ghemid S, Belkhir H, Bouhafs B and Tadjer A 2004 First-principles elastic constants and electronic structure of BP, BAs, and BSb Phys. Status Solidi b 241 2881-5 (Pubitemid 39526285)
-
(2004)
Physica Status Solidi (B) Basic Research
, vol.241
, Issue.13
, pp. 2881-2885
-
-
Meradji, H.1
Drablia, S.2
Ghemid, S.3
Belkhir, H.4
Bouhafs, B.5
Tadjer, A.6
-
39
-
-
33646638059
-
Pseudopotential methods in condensed matter applications
-
10.1016/0167-7977(89)90002-6 0167-7977
-
Pickett W E 1989 Pseudopotential methods in condensed matter applications Comput. Phys. Rep. 9 115-97
-
(1989)
Comput. Phys. Rep.
, vol.9
, Issue.3
, pp. 115-197
-
-
Pickett, W.E.1
-
40
-
-
0001488374
-
Influence of electron correlations on ground-state properties of III-V semiconductors
-
10.1103/PhysRevB.55.4027 0163-1829 B
-
Kalvoda S, Paulus B, Fulde P and Stoll H 1997 Influence of electron correlations on ground-state properties of III-V semiconductors Phys. Rev. B 55 4027
-
(1997)
Phys. Rev.
, vol.55
, Issue.7
, pp. 4027
-
-
Kalvoda, S.1
Paulus, B.2
Fulde, P.3
Stoll, H.4
-
41
-
-
0000041099
-
Pseudopotential Hartree-Fock study of seventeen III-V and IV-IV semiconductors
-
10.1103/PhysRevB.43.11937 0163-1829 B
-
Causa M, Dovesi R and Roetti C 1991 Pseudopotential Hartree-Fock study of seventeen III-V and IV-IV semiconductors Phys. Rev. B 43 11937
-
(1991)
Phys. Rev.
, vol.43
, Issue.14
, pp. 11937
-
-
Causa, M.1
Dovesi, R.2
Roetti, C.3
-
44
-
-
0037152521
-
A plane-wave pseudopotential study on III-V zinc-blende and wurtzite semiconductors under pressure
-
DOI 10.1088/0953-8984/14/41/313, PII S0953898402395821
-
Wang S and Ye H 2002 A plane-wave pseudopotential study on III-V zinc-blende and wurtzite semiconductors under pressure J. Phys.: Condens. Matter 14 9579 (Pubitemid 35263824)
-
(2002)
Journal of Physics Condensed Matter
, vol.14
, Issue.41
, pp. 9579-9587
-
-
Wang, S.Q.1
Ye, H.Q.2
-
45
-
-
0034896105
-
Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional
-
10.1103/PhysRevB.63.115206 0163-1829 B 115206
-
Rushton P P, Clark S J and Tozer D J 2001 Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional Phys. Rev. B 63 115206
-
(2001)
Phys. Rev.
, vol.63
, Issue.11
-
-
Rushton, P.P.1
Clark, S.J.2
Tozer, D.J.3
-
47
-
-
0000469409
-
Predicted band-gap pressure coefficients of all diamond and zinc-blende semiconductors: Chemical trends
-
10.1103/PhysRevB.60.5404 0163-1829 B
-
Wei S H and Zunger A 1999 Predicted band-gap pressure coefficients of all diamond and zinc-blende semiconductors: chemical trends Phys. Rev. B 60 5404
-
(1999)
Phys. Rev.
, vol.60
, Issue.8
, pp. 5404
-
-
Wei, S.H.1
Zunger, A.2
-
48
-
-
0035356466
-
Band parameters for III-V compound semiconductors and their alloys
-
10.1063/1.1368156 0021-8979
-
Vurgaftman I, Meyer J and Ram-Mohan L 2001 Band parameters for III-V compound semiconductors and their alloys J. Appl. Phys. 89 5815-75
-
(2001)
J. Appl. Phys.
, vol.89
, Issue.11
, pp. 5815-5875
-
-
Vurgaftman, I.1
Meyer, J.2
Ram-Mohan, L.3
-
49
-
-
0038419462
-
First-principles calculation of Ga-based semiconductors
-
10.1103/PhysRevB.52.4896 0163-1829 B
-
Agrawal B K, Yadav P, Kumar S and Agrawal S 1995 First-principles calculation of Ga-based semiconductors Phys. Rev. B 52 4896
-
(1995)
Phys. Rev.
, vol.52
, Issue.7
, pp. 4896
-
-
Agrawal, B.K.1
Yadav, P.2
Kumar, S.3
Agrawal, S.4
-
50
-
-
1642408436
-
Tests of a ladder of density functionals for bulk solids and surfaces
-
10.1103/PhysRevB.69.075102 1098-0121 B 075102
-
Staroverov V N, Scuseria G E, Tao J and Perdew J P 2004 Tests of a ladder of density functionals for bulk solids and surfaces Phys. Rev. B 69 075102
-
(2004)
Phys. Rev.
, vol.69
, Issue.7
-
-
Staroverov, V.N.1
Scuseria, G.E.2
Tao, J.3
Perdew, J.P.4
-
51
-
-
35949007351
-
All-electron local-density and generalized-gradient calculations of the structural properties of semiconductors
-
10.1103/PhysRevB.50.14947 0163-1829 B
-
Filippi C, Singh D J and Umrigar C J 1994 All-electron local-density and generalized-gradient calculations of the structural properties of semiconductors Phys. Rev. B 50 14947
-
(1994)
Phys. Rev.
, vol.50
, Issue.20
, pp. 14947
-
-
Filippi, C.1
Singh, D.J.2
Umrigar, C.J.3
-
52
-
-
0000557511
-
Pressure dependence of the electronic properties of cubic III-V in compounds
-
10.1103/PhysRevB.41.1598 0163-1829 B
-
Van Camp P, Van Doren V and Devreese J 1990 Pressure dependence of the electronic properties of cubic III-V In compounds Phys. Rev. B 41 1598
-
(1990)
Phys. Rev.
, vol.41
, Issue.3
, pp. 1598
-
-
Van Camp, P.1
Van Doren, V.2
Devreese, J.3
-
53
-
-
0015488805
-
On the stability of the alkali halide lattices under hydrostatic pressure
-
10.1002/pssb.2220540207 0370-1972
-
Vukcevich M 1972 On the stability of the alkali halide lattices under hydrostatic pressure Phys. Status Solidi b 54 219
-
(1972)
Phys. Status Solidi B
, vol.54
, Issue.2
, pp. 435
-
-
Vukcevich, M.1
-
54
-
-
84987068248
-
Calculation of the ground state properties of diamond and cubic boron nitride
-
10.1002/pssb.2221910212 0370-1972
-
Bross H and Bader R 1995 Calculation of the ground state properties of diamond and cubic boron nitride Phys. Status Solidi b 191 369-85
-
(1995)
Phys. Status Solidi B
, vol.191
, Issue.2
, pp. 369-385
-
-
Bross, H.1
Bader, R.2
-
58
-
-
17044418092
-
Ab initio studies of the band parameters of III-V and II-VI zinc-blende semiconductors
-
10.1134/1.1864192 1063-7826
-
Karazhanov S Z and Lew Yan Voon L 2005 Ab initio studies of the band parameters of III-V and II-VI zinc-blende semiconductors Semiconductors 39 161-73
-
(2005)
Semiconductors
, vol.39
, Issue.2
, pp. 161-173
-
-
Karazhanov, S.Z.1
Lew Yan Voon, L.2
-
59
-
-
0020296889
-
y and related binaries
-
DOI 10.1063/1.330480
-
Adachi S 1982 Material parameters of InGaAsP and related binaries J. Appl. Phys. 53 8775 (Pubitemid 13459527)
-
(1982)
Journal of Applied Physics
, vol.53
, Issue.12
, pp. 8775-8792
-
-
Adachi, S.1
-
60
-
-
0000588350
-
Applications of Engel and Vosko's generalized gradient approximation in solids
-
10.1103/PhysRevB.50.7279 0163-1829 B
-
Dufek P, Blaha P and Schwarz K 1994 Applications of Engel and Vosko's generalized gradient approximation in solids Phys. Rev. B 50 7279
-
(1994)
Phys. Rev.
, vol.50
, Issue.11
, pp. 7279
-
-
Dufek, P.1
Blaha, P.2
Schwarz, K.3
-
64
-
-
0009769742
-
Infrared dielectric constant of gallium arsenide
-
Moore W and Holm R 1996 Infrared dielectric constant of gallium arsenide J. Appl. Phys. 80 6939-42 (Pubitemid 126544103)
-
(1996)
Journal of Applied Physics
, vol.80
, Issue.12
, pp. 6939-6942
-
-
Moore, W.J.1
Holm, R.T.2
-
65
-
-
84867344340
-
First-principle study of the electronic and optical properties of BInGaAs quaternary alloy lattice-matched to GaAs
-
10.1016/j.physb.2012.08.021 0921-4526 B
-
Yan Y et al 2012 First-principle study of the electronic and optical properties of BInGaAs quaternary alloy lattice-matched to GaAs Physica B 407 4570-3
-
(2012)
Physica
, vol.407
, Issue.23
, pp. 4570-4573
-
-
Yan, Y.1
|