Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures

Berger, 1997

Pelletier, 1986, AlN: a solid Al+ ion source, Vacuum, 36, 977, 10.1016/0042-207X(86)90151-X

Cao, 2000, Blue emission and Raman scattering spectrum from AlN nanocrystalline powders, J. Cryst. Growth, 213, 198, 10.1016/S0022-0248(00)00379-1

Kanhe, 2012, Understanding the growth of micro and nano-crystalline AlN by thermal plasma process, J. Cryst. Growth, 339, 36, 10.1016/j.jcrysgro.2011.11.011

Iwata, 2004, Synthesis of purified AlN nano powder by transferred type arc plasma, J. Phys. D Appl. Phys., 37, 1041, 10.1088/0022-3727/37/7/014

Ambacher, 1998, Growth and applications of group III-nitrides, J. Phys. D Appl. Phys., 31, 2653, 10.1088/0022-3727/31/20/001

Monemar, 1999, III-V nitrides important future electronic materials, J. Mater. Sci. Mater. Electron., 10, 227, 10.1023/A:1008991414520

Nakahigashi, 1993, Electron density distribution of AlN from powder x-ray diffraction data by the maximum-entropy method, J. Phys.Chem. Solids, 54, 445, 10.1016/0022-3697(93)90326-M

Hultman, 1992, Interfacial reactions in single-crystal TiN-(100)/Al/polycrystalline-TiN multilayer thin films, Thin Solid Films, 215, 152, 10.1016/0040-6090(92)90430-J

Yeh, 1992, Zinc-blende-wurtzite polytipism in semiconductors, Phys. Rev. B, 46, 10086, 10.1103/PhysRevB.46.10086

Xia, 1993, Pressure-induced rocksalt phase of aluminium nitride: a metastable structure at ambient condition, J. Appl. Phys., 73, 8198, 10.1063/1.353435

Cai, 2007, Microscopic mechanism of the wurtzite-to-rocksalt phase transition of the group-III nitrides from first principles, Phys. Rev. B, 75, 134109, 10.1103/PhysRevB.75.134109

Vollstaedt, 1990, High pressure synthesis of rocksalt type of AlN, Proc. Jpn. Acad., 66, 7, 10.2183/pjab.66.7

Christensen, 1994, Optical and structural properties of III-V nitrides under pressure, Phys. Rev. B, 50, 4397, 10.1103/PhysRevB.50.4397

Serrano, 2000, Theoretical study of the relative stability of structural phases in group-III nitrides at high pressures, Phys. Rev. B, 62, 16612, 10.1103/PhysRevB.62.16612

Christensen, 1993, Calculated structural phase transitions of aluminium nitride under pressure, Phys. Rev. B, 47, 4307, 10.1103/PhysRevB.47.4307

Durandurdu, 2009, Pressure induced phase transition in AlN: an ab initio molecular dynamics study, J. Alloy. Comp., 480, 917, 10.1016/j.jallcom.2009.02.060

Saitt, 2004, Unifying description of the wurtzite-to-rocksalt phase transition in wide-gap semiconductors: the effect of d electrons on the elastic constants, Phys. Rev. B, 70, 035214, 10.1103/PhysRevB.70.035214

Yamashita, 1979, Optical properties of AlN epitaxial thin films in the vacuum ultraviolet region, J. Appl. Phys., 50, 896, 10.1063/1.326007

Li, 2003, Band structure and fundamental optical transitions in wurtzite AlN, Appl. Phys. Lett., 83, 5163, 10.1063/1.1633965

Moses, 2011, Chris. Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN, J. Chem. Phys., 134, 084703, 10.1063/1.3548872

de Carvalho, 2011, Influence of exchange and correlation on structural and electronic properties of AlN, GaN and InN polytypes, Phys. Rev. B, 84, 195105, 10.1103/PhysRevB.84.195105

Wright, 1997, Elastic properties of zinc-blende and wurtzite AlN, GaN, and InN, J. Appl. Phys., 82, 2833, 10.1063/1.366114

Saib, 2006, Electronic properties and elastic constants of wurtzite, zinc-blende and rocksalt AlN, J. Phys. Chem. Solid., 67, 1888, 10.1016/j.jpcs.2006.05.007

Kim, 1997, Elastic constants and related properties of tetrahedrally bonded BN, AlN, GaN and InN, Phys. Rev. B, 56, 7018, 10.1103/PhysRevB.56.7018.2

Zagorac, 2017, Structure prediction of aluminium nitride combining data mining and quantum mechanics, CrystEngComm, 19, 5259, 10.1039/C7CE01039G

Dovesi, 2014, CRYSTAL14: a program for the ab initio investigation of crystalline solids, Int. J. Quant. Chem., 114, 1287, 10.1002/qua.24658

Ceder, 2006, Data-mining-driven quantum mechanics fo the prediction of structures, MRS Bull., 31, 981, 10.1557/mrs2006.224

Sokol, 2010, Scott M. Woodley, on the problem of cluster structure diversity and the value of data mining, Phys. Chem. Chem. Phys., 12, 8438, 10.1039/c0cp00068j

Zagorac, 2014, Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach, Acta Crystallogr. B, 70, 809, 10.1107/S2052520614013122

Zagorac, 2013, Zinc oxide: connecting theory and experiment, Process. Appl. Ceram, 7, 111, 10.2298/PAC1303111Z

Luković, 2017, Tungsten disilicide (WSi2): synthesis, characterization, and prediction of new crystal structures, Z. Anorg. Allg. Chem., 643, 2088, 10.1002/zaac.201700329

Becke, 1993, Density-functional thermochemistry. III. The role of exact exchange, J. Chem. Phys., 98, 5648, 10.1063/1.464913

De La Pierre, 2011, Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4, J. Comput. Chem., 32, 1775, 10.1002/jcc.21750

Zagorac, 2011, Ab initio structure prediction for lead sulfide at standard and elevated pressures, Phys. Rev. B, 84, 045206, 10.1103/PhysRevB.84.045206

Cancarevic, 2008, Stability of alkali metal halide polymorphs as a function of pressure, Chem. Asian J., 3, 561, 10.1002/asia.200700323

Zagorac, 2017, Barium sulfide under pressure: discovery of metastable polymorphs and investigation of electronic properties on ab initio level, Inorg. Chem., 56, 10644, 10.1021/acs.inorgchem.7b01617

Stampfl, 1999, Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation, Phys. Rev. B, 49, 5521, 10.1103/PhysRevB.59.5521

Miwa, 1993, First-principles calculation of the structural, electronic and vibrational properties of gallium nitride and aluminum nitride, Phys. Rev. B, 48, 7897, 10.1103/PhysRevB.48.7897

Vogel, 1997, Structural and electronic properties of group-III nitrides, Phys. Rev. B, 55, 12836, 10.1103/PhysRevB.55.12836

Lawniczak-Jablonska, 2000, Electronic states in valence and conduction bands of group III nitrides, Experimentand theory, Phys. Rev. B, 61, 16623, 10.1103/PhysRevB.61.16623

Litimein, 2006, Meta-GGA calculation of the electronic structure of group III-V nitrides, Phys. Status Solidi B, 243, 1577, 10.1002/pssb.200565338

Ruiz, 1994, Electronic structure and properties of AlN, Phys. Rev. B, 49, 7115, 10.1103/PhysRevB.49.7115

Momma, 2008, VESTA: a three-dimensional visualization system for electronic and structural analysis, J. Appl. Crystalogr, 41, 653, 10.1107/S0021889808012016

Gaillac, 2016, ELATE: an open-source online application for analysis and visualization of elastic tensors, J. Phys. Condens. Matter, 28, 275201, 10.1088/0953-8984/28/27/275201

Perger, 2009, Ab initio calculation of elastic constants of cristalline systems with the CRYSTAL code, Comput. Phys. Commun., 180, 1753, 10.1016/j.cpc.2009.04.022

Catti, 2005, Theoretical study of sodium nitrite piezoelectricity and elasticity, J. Phys. Condens. Matter, 17, 4833, 10.1088/0953-8984/17/30/009

Nye, 1957

Kanoun, 2004, Zinc-blende AlN and GaN under pressure: structural, electronic, elastic and piezoelectric properties, Semicond. Sci. Technol., 19, 1220, 10.1088/0268-1242/19/11/002

Mbarki, 2013, Ab initio investigation and electronic properties of zinc blende AlN1-xBix alloys, Solid State Commun., 155, 12, 10.1016/j.ssc.2012.10.031

Müller, 2007

Mardix, 1986, Polytypism: a controlled thermodynamic phenomenon, Phys. Rev. B, 33, 8677, 10.1103/PhysRevB.33.8677

Lee, 2006, The crystal structure of natural 33R moissanite from Tibet, Z. Kristallogr., 221, 213, 10.1524/zkri.2006.221.3.213

Morkoc, 1994, Large-band-gap SiC, III-V nitride, and II-VI ZnSe-based semiconductor device technologies, J. Appl. Phys., 76, 1363, 10.1063/1.358463

Bechstedt, 2011, Structure, energetics and electronic states of III-V compound polytypes, J. Phys. Condens. Matter, 25, 273201, 10.1088/0953-8984/25/27/273201

Pártay, 2017, Polytypism in the ground state structure of the Lennard-Jonesium, Phys. Chem. Chem. Phys., 19, 19369, 10.1039/C7CP02923C

Zagorac, 2015, Theoretical investigations of novel zinc oxide polytypes and in-depth study of their electronic properties, RSC Adv., 5, 25929, 10.1039/C4RA16574H

Fischer, 2002, Low-activation solid-state syntheses by reducing transport lengths to atomic scales as demonstrated by case studies on AgNO3 and AgO, J. Am. Chem. Soc., 124, 3488, 10.1021/ja017845a

Goumiri-Said, 2004, Prediction of structural and thermodynamic properties of zinc-blende AlN; molecular dynamic ssimulaion, Chem. Phys., 302, 135, 10.1016/j.chemphys.2004.03.030

Edgar, 1999, vol. 23

Christensen, 1994, Optical and structural properties of III-V nitrides under pressure, Phys. Rev. B, 50, 4397, 10.1103/PhysRevB.50.4397

Bakhtatou, 2016, Quasiparticle self-consistent GW study of AlN, Phys. Status Solidi B, 253, 442, 10.1002/pssb.201552490

Jiao, 2011, A comparison of the electronic and optical properties of zinc-blende, rocksalt and wurtzite AlN: a DFT study, Solid State Sci., 13, 331, 10.1016/j.solidstatesciences.2010.11.030

Verma, 2010, Ab-initio study of AlN in zinc-blende and rock-salt phases, Solid State Sci., 12, 665, 10.1016/j.solidstatesciences.2008.12.002

Ueno, 1994, Stability of the wurtzite-type structure under high pressure: GaN and InN, Phys. Rev. B, 49, 14, 10.1103/PhysRevB.49.14

Xia, 1993, Pressure-induced rocksalt phase of aluminium nitride: a metastable structure at ambient condition, J. Appl. Phys., 73, 8198, 10.1063/1.353435

Sherwin, 1991, Predicted elastic constants and critical layer thickness for cubic phase AlN, GaN and InN on βSiC, J. Appl. Phys., 69, 8423, 10.1063/1.347412

Shen, 2006, Pressure-induced structural transition in AlN nanowires, Appl. Phys. Lett., 89, 141903, 10.1063/1.2358125

Gerlich, 1986, Elastic properties of aluminum nitride, J. Phys. Chem. Solid., 47, 437, 10.1016/0022-3697(86)90039-9

Thokala, 1995, Calculated elastic constants of wide band gap semiconductor thin films with a hexagonal crystal structure for stress problem, Thin Solid Films, 226, 189, 10.1016/0040-6090(96)80022-8

Yonenaga, 2001, High-temperature hardness of bulk single-crystal AlN, Jpn. J. Appl. Phys., 40, 426, 10.1143/JJAP.40.L426

Pugh, 1954, Relations between the elastic moduli and the plastic properties of polycrystalline pure metals, Philos. Mag. A, 45, 823, 10.1080/14786440808520496

Vaitheeswaran, 2007, High-pressure structural, elastic and electronic properties of the scintillator host material KMgF3, Phys. Rev. B, 76, 014107, 10.1103/PhysRevB.76.014107

Deligoz, 2014, Theoretical predictions of the structural, mechanical and lattice dynamical properties of XW2 (X = Zr, Hf) Laves phases, Philos. Mag. a, 94, 1379, 10.1080/14786435.2014.886024

Sumer, 1962, Elastic constants of single-crystal CaMg2, J. Appl. Phys., 33, 2283, 10.1063/1.1728945

Tian, 2012, Microscopic theory of hardness and design of novel superhard crystals, Int. J. Refract. Metals Hard Mater., 33, 93, 10.1016/j.ijrmhm.2012.02.021